顺-1,3-二氯丙烯

顺-1,3-二氯丙烯 基本信息
CAS号 10061-01-5 分子式 C3H4Cl2
分子量 110.97000 精确质量  109.96900
PSA  0.00000 LogP  1.97770

基本信息 展开↓

CAS号:
10061-01-5
3D弹球模型:
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分子式:
C3H4Cl2
分子量:
110.97000
中文名称:
顺-1,3-二氯丙烯
英文名称:
(Z)-1,3-dichloropropene
中文别名:
顺-1,3-二氯丙烯;
顺式-1,3-二氯丙烯
英文别名:
(Z)-1,3-dichloropropene;
trans-1,3-dichloropropene;
1,3-dichloro-1-propene;
Z-1,3-dichloropropene;
cis-1,3-Dichloropropene;
cis-1,3-dichloro-1-propene;
1,3-dichloro-propene
精确分子量/精确质量:
109.96900
极性分子表面积/PSA:
0.00000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00062949
EINECS:
233-195-8
PubChem:
24863503
InChI:
InChI=1/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-

物化性质展开↓

外观与性状:
无色
密度:
1.225
沸点:
104ºC
闪点:
24ºC
折射率:
1.4675
蒸汽压:
30.4mmHg at 25°C
存储条件/存储方法:
库房通风低温干燥,轻装轻卸、与氧化剂和酸类分开存放
其它信息:

1.       性状:未确定。

2.       密度(g/mL,20℃):1.225

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):未确定

5.       沸点(ºC,常压):104

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:1.4675

8.       闪点(ºC):24

9.       比旋光度(º):未确定

10.    自燃点或引燃温度(ºC):未确定

11.    蒸气压(kPa,20ºC):未确定

12.    饱和蒸气压(kPa,60ºC):未确定

13.    燃烧热(KJ/mol):未确定

14.    临界温度(ºC):未确定

15.    临界压力(KPa):未确定

16.    油水(辛醇/水)分配系数的对数值:未确定

17.    爆炸上限(%,V/V):未确定

18.    爆炸下限(%,V/V):未确定

19.    溶解性:未确定。

安全信息展开↓

包装等级:
III
风险类别:
3.2
危险类别码:
R10;R20/21;R25;R36/37/38;R43;R50/53
安全说明:
S36/37-S45-S60-S61
危险标志:
T:Toxic;N:Dangerousfortheenvironment;

合成路线查看所有的合成路线

  • 7782-50-5

  • +

  • 107-05-1

    3-氯丙烯

  • 78-88-6

    2,3-二氯丙烯

  • +

  • 10061-01-5

    顺-1,3-二氯丙烯

  • +

  • 563-57-5

    3,3-dichloroprop-1-ene

  • +

  • 10061-02-6

    反式-1,3-二氯丙烯

  • 563-57-5

    3,3-dichloroprop-1-ene

  • 10061-01-5

    顺-1,3-二氯丙烯

  • +

  • 10061-02-6

    反式-1,3-二氯丙烯

  • 142-28-9

    1,3-二氯丙烷

  • +

  • 627-30-5

    3-氯-1-丙醇

  • 930-37-0

    环氧丙基甲基醚

  • +

  • 1436-34-6

    丁基环氧乙烷

  • +

  • 78-88-6

    2,3-二氯丙烯

  • +

  • 5976-47-6

    2-氯-2-丙烯-1-醇

  • +

  • 3175-23-3

    1,2,2-trichloropropane

  • +

  • 26198-63-0

    26198-63-0

  • +

  • 10061-01-5

    顺-1,3-二氯丙烯

  • +

  • 13116-58-0

    (1E)-1,2,3-三氯-1-丙烯

  • +

  • 96-19-5

    1,2,3-三氯丙烯

  • +

  • 2953-50-6

    1,3,3-trichloroprop-1-ene

  • +

  • 2598-01-8

    2598-01-8

  • +

  • 124-48-1

    氯二溴甲烷

  • +

  • 598-77-6

    1,1,2-三氯丙烷

  • +

  • 616-23-9

    2,3-二氯-1-丙醇

  • +

  • 96-23-1

    1,3-二氯-2-丙醇

  • +

  • 96-18-4

    1,2,3-三氯丙烷

  • +

  • 563-57-5

    3,3-dichloroprop-1-ene

  • +

  • 2567-14-8

    1,1,3-三氯丙烯

  • +

  • 75-07-0

    乙醛

  • +

  • 107-18-6

    烯丙醇

  • +

  • 116-09-6

    羟基丙酮

  • +

  • 78-95-5

    一氯丙酮

  • +

  • 120-92-3

    环戊酮

  • +

  • 108-90-7

    氯苯

  • +

  • 67-63-0

    异丙醇

  • +

  • 96-24-2

    (±)-3-氯-1,2-丙二醇

  • +

  • 107-02-8

    丙烯醛

  • +

  • 106-89-8

    环氧氯丙烷

  • +

  • 10061-02-6

    反式-1,3-二氯丙烯

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UC8325000
CHEMICAL NAME :
Propene, 1,3-dichloro-, (Z)-
CAS REGISTRY NUMBER :
10061-01-5
BEILSTEIN REFERENCE NO. :
1719557
LAST UPDATED :
199710
DATA ITEMS CITED :
8
MOLECULAR FORMULA :
C3-H4-Cl2
MOLECULAR WEIGHT :
110.97
WISWESSER LINE NOTATION :
G2U1G -C

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
9240 mg/kg/77W-I
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Tumorigenic - tumors at site of application

MUTATION DATA

TYPE OF TEST :
Unscheduled DNA synthesis
TEST SYSTEM :
Human HeLa cell
DOSE/DURATION :
100 umol/L
REFERENCE :
CALEDQ Cancer Letters (Shannon, Ireland). (Elsevier Scientific Pub. Ireland Ltd., POB 85, Limerick, Ireland) V.1- 1975- Volume(issue)/page/year: 20,263,1983 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-GERMANY;Carcinogen JAN 1993 OEL-SWITZERLAND:TWA 1 ppm (5 mg/m3);Skin;Carcinogen JAN 1993
毒理学数据:

1、急性毒性:小鼠皮下TDLo:9240 mg/kg;

生态数据:

通常对水体是稍微有害的,不要将未稀释或大量产品接触地下水,水道或污水系统,未经政府许可勿将材料排入周围环境。

MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name        cis-1,3-Dichloropropene    
    (1mg/ml in Methanol) [for Water Analysis]
    Portland OR
    Not available.
    Synonym
    Chemical Formula        C3H4Cl2    
    CAS Number        10061-01-5    
    67-56-1 (Methanol)

Section II.        Composition and Information on Ingredients    
    CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    Chemical Name
    cis-1,3-Dichloropropene        Ca. 0.13%        This chemical is classified as a (Methanol)    
    10061-01-5
    (1mg/ml in Methanol) [for Water Analysis]        possible carcinogen. There is Rat LD50 (oral) 5600 mg/kg    
    67-56-1 (Methanol)        Ca. 99.87% (Methanol)    
    no acceptable exposure limit for Rabbit LD50 (dermal) 15800 mg/kg
    a carcinogen.        Rat LD50 (inhalation) 64000 ppm/4H    

Section III. Hazards Identification
    Acute Health Effects        Toxic if ingested or inhaled. Avoid prolonged contact with this material. Overexposure may result in serious illness or death.    
    Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the
    eye is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening, or,
    occasionally, blistering.
    Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.
    Chronic Health Effects        CARCINOGENIC EFFECTS : Neoplastic by RTECS criteria    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Tumorigenic Effects:
    Mouse TDLo (Subcutaneous) 9240 mg/kg/77 weeks intermittent
    Toxic Effects:
    Tumorigenic- Neoplastic by RTECS criteria
    Tumorigenic- Tumors at site of application.
    DEVELOPMENTAL TOXICITY: Reproductive Effects:
    Rat TCLo (Inhalation) 20000 pm/7 hours. Female 1-22 days of pregnancy.
    Toxic Effects:
    Specific Developmental Abnormalities- Musculoskeletal system
    Specific Developmental Abnormalities- Cardiovascular (circulatory) system
    Specific Developmental Abnormalities- Urogenital system
    Rat TDLo (Oral) 35295 mg/kg. Female 1-15 days of pregnancy
    Toxic Effects:
    Effects on Fertility- Female fertility index
    Effects on Fertility- Pre-implantation mortality
    Effects on Fertility- Post-implantation mortality
    Mouse TDLo (Oral) 4gm/kg. Female 7 days of pregnancy
    Toxic Effects:
    Specific Developmental Abnormalities- Craniofacial (including nose and tongue)
    Specific Developmental Abnormalities- Musculoskeletal system
    Repeated exposure to an highly toxic material may produce general deterioration of health by an accumulation in one or
    many human organs.

Section IV.        First Aid Measures    
    Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15
    Eye Contact
    minutes. Get medical attention.
    In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing
    Skin Contact
    and shoes. Wash clothing before reuse. Thoroughly clean shoes before reuse. Get medical attention immediately.
    Inhalation        If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or    
    waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not
    improve.
    Continued on Next Page
    cis-1,3-Dichloropropene
    (1mg/ml in Methanol) [for Water Analysis]
    INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.
    Ingestion
    Loosen tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing, perform mouth-to-mouth
    resuscitation. Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the toxic
    material was ingested; the absence of such signs, however, is not conclusive.

Section V.        Fire and Explosion Data    
    464°C (867.2°F) (Methanol)
    Flammable.        Auto-Ignition    
    Flammability
    Flash Points        Flammable Limits        LOWER: 5.5% UPPER: 44% (Methanol)    
    23.9°C (75°F).
    12°C (53.6°F). (Methanol)
    Combustion Products        These products are toxic carbon oxides (CO, CO2), halogenated compounds    
    WARNING: Highly toxic HCl gas is produced during combustion.
    Fire Hazards
    Not available.
    Risks of explosion of the product in presence of mechanical impact: Not available.
    Explosion Hazards
    Risks of explosion of the product in presence of static discharge: Not available.
    Fire Fighting Media
    Flammable liquid.
    SMALL FIRE: Use DRY chemical powder.
    and Instructions
    LARGE FIRE: Use alcohol foam, water spray or fog. Cool containing vessels with water jet in order to prevent pressure
    build-up, autoignition or explosion. Consult with local fire authorities before attempting large scale fire-fighting operations.

Section VI.        Accidental Release Measures    
    Spill Cleanup        Flammable material. Toxic material. Environmentally hazardous material. Irritating material. Heat sensitive material.    
    Hygroscopic material.
    Instructions
    Keep away from heat. Mechanical exhaust required. Stop leak if without risk. Absorb with DRY earth, sand or other
    non-combustible material. DO NOT get water inside container. DO NOT touch spilled material. Use water spray to reduce
    vapors. Prevent entry into sewers, basements or confined areas; dike if needed. Consult federal, state, and/or local
    authorities for assistance on disposal.

Section VII. Handling and Storage
    Handling and Storage        FLAMMABLE. TOXIC. ENVIRONMENTAL HAZARD. IRRITANT. HEAT SENSITIVE. HYGROSCOPIC. FREEZE. Keep    
    locked up.. Keep away from heat. Mechanical exhaust required. Avoid excessive heat and light. DO NOT ingest. Do not
    Information
    breathe gas/fumes/ vapor/spray. Wear suitable protective clothing. If ingested, seek medical advice immediately and show
    the container or the label. Treat symptomatically and supportively.
    Always store away from incompatible compounds such as oxidizing agents.

Section VIII. Exposure Controls/Personal Protection
    Engineering Controls        Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their respective    
    threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location.
    Personal Protection        Splash goggles. Lab coat. Vapor respirator. Boots. Gloves. A MSHA/NIOSH approved respirator must be used to avoid    
    inhalation of the product. Suggested protective clothing might not be sufficient; consult a specialist BEFORE handling this
    product.
    Exposure Limits        This chemical is classified as a possible carcinogen. There is no acceptable exposure limit for a carcinogen.    

Section IX. Physical and Chemical Properties
    Liquid. (Clear. Colorless, amber.)        Solubility    
    Physical state @ 20°C        Soluble in ether, benzene, chloroform,    
    water.
    1.224 (water=1)        Miscible with hydrocarbons, halgenated    
    Specific Gravity
    0.79 (Methanol)        solvents, esters, and ketones.    
    Molecular Weight        110.97        Partition Coefficient        The product is more soluble in oil;    
    32.04 (Methanol)        log(oil/water) = 2.1    
    Boiling Point        104.3°C (219.7°F)        Vapor Pressure        3.5 kPa (@ 20°C)    
    64°C (147.2°F) (Methanol)        97.68 mmHg (@ 20°C) (Methanol)    
    Melting Point        -98°C (-144.4°F) (Methanol)        Vapor Density        1.4 (Air = 1)    
    1.1 (Air = 1) (Methanol)
    Not available.        Not available.    
    Refractive Index        Volatility    
    Critical Temperature        Not available.        Odor        Chloroform like, sharp, sweet, penetrating,    
    irritating odor.
    Not available.        Not available.    
    Viscosity        Taste    
    Continued on Next Page
    cis-1,3-Dichloropropene
    (1mg/ml in Methanol) [for Water Analysis]

Section X.        Stability and Reactivity Data    

This material is stable if stored under proper conditions. (See Section VII for instructions)
    Stability
    Conditions of Instability        Avoid excessive heat and light.    
    Incompatibilities
    Reactive with oxidizing agents, reducing agents, acids, acid chlorieds, acid anhydrides, and alkali metals.

Section XI. Toxicological Information
    UC8325000
    RTECS Number
    Routes of Exposure        Eye Contact. Ingestion. Inhalation.    
    (Methanol)
    Toxicity Data
    Rat LD50 (oral) 5600 mg/kg
    Rabbit LD50 (dermal) 15800 mg/kg
    Rat LD50 (inhalation) 64000 ppm/4H
    Chronic Toxic Effects        CARCINOGENIC EFFECTS : Neoplastic by RTECS criteria    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Tumorigenic Effects:
    Mouse TDLo (Subcutaneous) 9240 mg/kg/77 weeks intermittent
    Toxic Effects:
    Tumorigenic- Neoplastic by RTECS criteria
    Tumorigenic- Tumors at site of application.
    DEVELOPMENTAL TOXICITY: Reproductive Effects:
    Rat TCLo (Inhalation) 20000 pm/7 hours. Female 1-22 days of pregnancy.
    Toxic Effects:
    Specific Developmental Abnormalities- Musculoskeletal system
    Specific Developmental Abnormalities- Cardiovascular (circulatory) system
    Specific Developmental Abnormalities- Urogenital system
    Rat TDLo (Oral) 35295 mg/kg. Female 1-15 days of pregnancy
    Toxic Effects:
    Effects on Fertility- Female fertility index
    Effects on Fertility- Pre-implantation mortality
    Effects on Fertility- Post-implantation mortality
    Mouse TDLo (Oral) 4gm/kg. Female 7 days of pregnancy
    Toxic Effects:
    Specific Developmental Abnormalities- Craniofacial (including nose and tongue)
    Specific Developmental Abnormalities- Musculoskeletal system
    Repeated exposure to an highly toxic material may produce general deterioration of health by an accumulation in one or many
    human organs.
    Toxic if ingested or inhaled. Avoid prolonged contact with this material. Overexposure may result in serious illness or death.
    Acute Toxic Effects
    Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the eye
    is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening, or,
    occasionally, blistering.
    Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.

Section XII.        Ecological Information    
    Not available.
    Ecotoxicity
    Environmental Fate        cis-1,3-Dichloropropene's production and use as a soil fumigant and nematicide is expected to result in its direct release to    
    the environment. If released to air, a vapor pressure of 26 mm Hg at 20 deg C indicates cis-1,3-dichloropropene will exist
    solely as a vapor in the ambient atmosphere. Vapor-phase cis-1,3-dichloropropene will be degraded in the atmosphere by
    reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 46 hrs. If
    released to soil, cis-1,3-dichloropropene is expected to have very high mobility based upon a range of Kocs from 20 to 42.
    Volatilization from moist soil surfaces is expected to be an important fate process based upon a Henry's Law constant of
    2.7X10-3 atm-cu m/mole. cis-1,3-Dichloropropene may volatilize from dry soil surfaces based upon its vapor pressure.
    cis-1,3-Dichloropropene is expected to biodegrade in soil and water under aerobic and anaerobic conditions. Under aerobic
    conditions, the half-life for 1,3-dichloropropene was 12 days in a loam soil. Under anaerobic conditions at 25 deg C, in both a
    silty clay loam and sandy loam soil, the half-life was 2.4 days. If released into water, cis-1,3-dichloropropene is not expected
    to adsorb to suspended solids and sediment based upon the Kocs. Volatilization from water surfaces is expected to be an
    important fate process based upon this compound's Henry's Law constant. Estimated volatilization half-lives for a model river
    and model lake are 1.3 and 102 hrs, respectively. An estimated BCF of 8 suggests the potential for bioconcentration in
    aquatic organisms is low. cis-1,3-Dichloropropene degrades by chemical hydrolysis; at pH values of 5, 7, 9, the half-life of
    1,3-dichloropropene was 13.5 days at 20 deg C. Occupational exposure to cis-1,3-dichloropropene may occur through
    inhalation and dermal contact with this compound at workplaces where cis-1,3-dichloropropene is produced or used.
    Occupational exposure may also occur for agricultural workers using this compound as a soil fumigant and nematicide. The
    general population may be exposed to cis-1,3-dichloropropene via inhalation of ambient air and drinking water in areas where
    cis-1,3-dichloropropene is used a soil fumigant and nematicide.
    (Methanol)
    Methanol's production and use as a solvent, fuel additive, and in the production of formaldehyde, acetic acid, and methyl
    tertiary butyl ether (MTBE) may result in its release to the environment through various waste streams. Methanol has been
    identified as a natural emission product from various plants and as a biological decomposition product of biological wastes
    and sewage. If released to the atmosphere, a vapor pressure of 127 mm Hg at 25 deg C indicates that methanol will exist
    solely in the vapor phase. Vapor phase methanol is degraded in the atmosphere by reaction with photochemically-produced
    hydroxyl radicals; the half-life for this reaction in air is estimated to be 17 days. If released to soil, methanol is expected to
    have very high mobility based upon an estimated Koc of 1. Volatilization from moist soil surfaces is expected to be an
    important fate process based upon a Henry's Law constant of 4.55X10-6 atm-cu m/mole. Methanol may also volatilize from
    dry soils based upon it vapor pressure. Biodegradation of methanol in soils is expected to occur rapidly based on half-lives in
    a sandy silt loam from Texas and a sandy loam from Mississippi of 1 and 3.2 days, respectively. If released into water,
    methanol is not expected to adsorb to suspended solids and sediment based upon the estimated Koc. Volatilization from
    water surfaces is expected to be an important fate process based upon this compound's Henry's Law constant. Estimated
    volatilization half-lives for a model river and model lake are 3 and 35 days, respectively. Biodegradation is expected to occur
    Continued on Next Page
    cis-1,3-Dichloropropene
    (1mg/ml in Methanol) [for Water Analysis]
    in natural waters since methanol is degraded quickly in soils and was biodegraded rapidly in various aqueous screening tests
    using sewage seed or activated sludge. BCF values of less than 10, measured in fish suggests bioconcentration in aquatic
    organisms is low. Hydrolysis of methanol and photolysis in sunlit surface waters are not expected since methanol lacks
    functional groups that are susceptible to hydrolysis or photolysis under environmental conditions. Occupational exposure to
    methanol may occur through inhalation and dermal contact with this compound at workplaces where methanol is produced or
    used. Monitoring data indicate that the general population may be exposed to methanol via inhalation of ambient air, and
    ingestion of food and drinking water.

Section XIII. Disposal Considerations
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a
    Waste Disposal
    combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
    federal, state and local regulations when disposing of the substance.

Section XIV. Transport Information
    DOT Classification        DOT CLASS 3: Flammable liquid.    
    DOT CLASS 6.1: Toxic material.
    PIN Number
    Proper Shipping Name        Flammable liquid, toxic, n.o.s.    
    II
    Packing Group (PG)
    DOT Pictograms

Section XV. Other Regulatory Information and Pictograms
    TSCA Chemical Inventory        This product is NOT on the EPA Toxic Substances Control Act (TSCA) inventory. The following notices are required by 40    
    CFR 720.36 (C) for those products not on the inventory list:
    (EPA)
    (i) These products are supplied solely for use in research and development by or under the supervision of a technically
    qualified individual as defined in 40 CFR 720.0 et sec.
    (ii) The health risks of these products have not been fully determined. Any information that is or becomes available will be
    supplied on an MSDS sheet.
    WHMIS Classification        CLASS B-2: Flammable liquid with a flash point lower than 37.8°C (100°F).    
    CLASS D-1B: Material causing immediate and serious toxic effects (TOXIC).
    (Canada)
    EINECS Number (EEC)        233-195-8    
    200-659-6 (Methanol)
    EEC Risk Statements        R10- Flammable.    
    R18- In use, may form flammable/explosive vapor-air mixture.
    R23/24/25- Toxic by inhalation, in contact with skin and if swallowed.
    R51- Toxic to aquatic organisms.
    R53- May cause long-term adverse effects in the aquatic environment.
    R36/37/38- Irritating to eyes, respiratory system and skin.
    R45- May cause cancer.
    Japanese Regulatory Data        ENCS no.: 2-125    


SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

分子结构数据


1、摩尔折射率:25.7

2、摩尔体积(cm3/mol):94.4

3、等张比容(90.2K):215.6

4、表面张力(dyne/cm):27.1

5、介电常数:无可用的

6、极化率(10-24cm3):10.18

7、单一同位素质量:109.969006 Da

8、标称质量:110 Da

9、平均质量:110.9699 Da

计算化学数据


1、   疏水参数计算参考值(XlogP):1.7

2、   氢键供体数量:0

3、   氢键受体数量:0

4、   可旋转化学键数量:1

5、   拓扑分子极性表面积(TPSA):0

6、   重原子数量:5

7、   表面电荷:0

8、   复杂度:31.9

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

11、   不确定原子立构中心数量:0

12、   确定化学键立构中心数量:1

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

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