3a,4,7,7a-四羟基茚

3a,4,7,7a-四羟基茚 基本信息
CAS号 3048-65-5 分子式 C9H12
分子量 120.19200 精确质量  120.09400
PSA  0.00000 LogP  2.52870

等价的CAS号:

3048-65-5,38451-18-2,66563-20-0,98102-87-5,98102-88-6,117179-82-5

基本信息 展开↓

CAS号:
3048-65-5
3D弹球模型:
立即前往扯扯看
分子式:
C9H12
分子量:
120.19200
中文名称:
3a,4,7,7a-四羟基茚
英文名称:
BICYCLO(4.3.0)NONA-3,7-DIENE,3a,4,7,7a-Tetrahydroindene
中文别名:
3a,4,7,7a-四羟基茚;
3A,4,7,7A-四氢茚;
3a,4,7,7a-四氢茚;
四氢茚
英文别名:
BICYCLO(4.3.0)NONA-3,7-DIENE,3a,4,7,7a-Tetrahydroindene;
4,7,8,9-Tetrahydroindene;
cis-bicyclo<4.3.0>nona-3,7-diene;
Bicyclo<4,3,0>nona-2,5-dien;
Tetrahydroindene;
3a,4,7,7a-tetrahydro-inden;
indene,3a,4,7,7a-tetrahydro;
3a,4,7,7a-tetrahydro-1h-inden;
3A,4,7,7A-TETRAHYDROINDENE;
3a,4,7,7a-Tetrahydroindene
精确分子量/精确质量:
120.09400
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:
MFCD00021227
EINECS:
221-260-3
BRN:
1902859
InChI:
InChI=1/C9H12/c1-2-5-9-7-3-6-8(9)4-1/h1-3,6,8-9H,4-5,7H2

物化性质展开↓

密度:
0.93
沸点:
169.1ºC at 760mmHg
闪点:
33.8ºC
折射率:
1.497
存储条件/存储方法:

密闭于阴凉干燥环境中

稳定性相关:

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:无可用

2.       密度(g/mL,25/4):0.93

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):无可用

5.       沸点(ºC,常压): 158-160

6.       沸点(ºC,5.2kPa):无可用
7.       折射率:1.4

8.       闪点(ºC):38

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

安全信息展开↓

包装等级:
III
风险类别:
3
危险类别码:
R10;R65
安全说明:
S16-S23-S36/37-S62
RTECS号:
NK8750000

合成路线查看所有的合成路线

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  • 106-99-0

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化学图谱

  1. 3a,4,7,7a-四羟基吲哚核磁图(1HNMR)

  2. 3a,4,7,7a-四羟基吲哚核磁图(13CNMR)

  3. 3a,4,7,7a-四羟基吲哚质谱(MS)

  4. 3a,4,7,7a-四羟基吲哚红外图谱(IR1)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NK8750000
CHEMICAL NAME :
Indene, 3a,4,7,7a-tetrahydro-
CAS REGISTRY NUMBER :
3048-65-5
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C9-H12
MOLECULAR WEIGHT :
120.21
WISWESSER LINE NOTATION :
L56 BU GUTJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3730 uL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 30,470,1969
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 18(10),52,1974
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
14100 uL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 30,470,1969
毒理学数据:

1
试验方法:口服
摄入剂量: 3730/公斤
测试对象:啮齿动物-
毒性类型:急性
毒性作用: 详细的毒副作用没有报告以外的其他致死剂量值
2

试验方法:口服
摄入剂量: 3500毫克/千克
测试对象:啮齿动物-
毒性类型:急性
毒性作用: 详细的毒副作用没有报告以外的其他致死剂量值

3

试验方法:行政上的皮肤
摄入剂量: 14100/公斤
测试对象:啮齿动物-
毒性类型:急性
毒性作用:详细的毒副作用没有报告以外的其他致死剂量值

生态数据:

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name 3a,4,7,7a-Tetrahydroindene
    Portland OR
    Synonym        Bicyclo (4,3,0)nona-3,7-diene    
    Chemical Formula        C9H12    
    CAS Number        3048-65-5    

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    3a,4,7,7a-Tetrahydroindene        3048-65-5        Min. 98.0 Not available.        Rat LD50 (oral) 3730 mg/kg    
    Rabbit LD50 (dermal) 14,100 mg/kg
    (GC)
    Mouse LD50 (oral) 3500 mg/kg

Section III. Hazards Identification
    Acute Health Effects        No specific information is available in our data base regarding the toxic effects of this material for humans. However,    
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
    this compound.
    CARCINOGENIC EFFECTS : Not available.
    Chronic Health Effects
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    There is no known effect from chronic exposure to this product. Repeated or prolonged exposure to this compound is
    not known to aggravate existing medical conditions.

Section IV.        First Aid Measures    
    Eye Contact        Check for and remove any contact lenses. DO NOT use an eye ointment. Flush eyes with running water for a minimum    
    of 15 minutes, occasionally lifting the upper and lower eyelids. Seek medical attention. Treat symptomatically and
    supportively.
    Skin Contact        If the chemical gets spilled on a clothed portion of the body, remove the contaminated clothes as quickly as possible,    
    protecting your own hands and body. Place the victim under a deluge shower. If the chemical touches the victim's
    exposed skin, such as the hands: Gently and thoroughly wash the contaminated skin with running water and non-abrasive
    soap. Be particularly careful to clean folds, crevices, creases and groin. Cover the irritated skin with an emollient. Seek
    medical attention. Treat symptomatically and supportively. Wash any contaminated clothing before reusing.
    Inhalation        If the victim is not breathing, perform artificial respiration. Loosen tight clothing such as a collar, tie, belt or waistband. If    
    breathing is difficult, oxygen can be administered. Seek medical attention. Treat symptomatically and supportively.
    Ingestion        INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.    
    Loosen tight clothing such as a collar, tie, belt, or waistband. If the victim is not breathing, administer artificial respiration.
    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. Seek immediate medical attention and, if possible,
    show the chemical label. Treat symptomatically and supportively.

Section V. Fire and Explosion Data
    Not available.
    Auto-Ignition
    Flammability        Combustible.    
    Flammable Limits
    Flash Points        Not available.    
    Not available.
    Combustion Products        These products are toxic carbon oxides (CO, CO 2).    
    Fire Hazards
    No specific information is available regarding the flammability of this compound in the presence of various materials.
    Explosion Hazards        Risks of explosion of the product in presence of mechanical impact: Not available.    
    Risks of explosion of the product in presence of static discharge: Not available.
    No additional information is available regarding the risks of explosion.
    Continued on Next Page
    3048-        3a,4,7,7a-Tetrahydroindene    
    Fire Fighting Media
    SMALL FIRE: Use DRY chemicals, CO 2, water spray or foam.
    and Instructions        LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.    

Section VI.        Accidental Release Measures    
    Spill Cleanup        Flammable liquid.    
    Keep away from heat and sources of ignition. Mechanical exhaust required. Stop leak if without risk. Absorb with DRY
    Instructions
    earth, sand or other non-combustible material. DO NOT touch spilled material. Prevent entry into sewers, basements or
    confined areas; dike if needed. Eliminate all sources of ignition. Consult federal, state, and/or local authorities for
    assistance on disposal.

Section VII. Handling and Storage
    FLAMMABLE. Reactive with strong oxidizers; may be ignited by heat, sparks, or flames. Vapors may travel to source of
    Handling and Storage
    ignition and flash back. Tightly seal container and store in a cool place. Closed containers may explode from heat of a
    Information
    fire. Empty containers may pose a fire risk. Evaporate residue under a fume hood if possible. Ground all equipment
    containing material. Keep away from heat and sources of ignition. Mechanical exhaust required. Avoid excessive heat
    and light. Do not breathe gas, fumes, vapor or spray. In case of insufficient ventilation, wear suitable respiratory
    equipment. If you feel unwell, seek medical attention and show the label when possible. Treat symptomatically and
    supportively. Avoid contact with skin and eyes.
    Always store away from incompatible compounds such as oxidizing agents.

Section VIII. Exposure Controls/Personal Protection
    Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their
    Engineering Controls
    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
    Not available.

Section IX. Physical and Chemical Properties
    Physical state @ 20°C        Liquid.        Solubility    
    Not available.
    0.93
    Specific Gravity
    Molecular Weight        120.19        Partition Coefficient    
    Not available.
    Boiling Point        Vapor Pressure    
    160°C (320°F)        Not available.    
    Not available.        Not available.    
    Melting Point        Vapor Density    
    Refractive Index        Not available.        Volatility        Not available.    
    Critical Temperature        Not available.        Odor        Not available.    
    Viscosity        Not available.        Taste        Not available.    

Section X.        Stability and Reactivity Data    
    Stability    
This material is stable if stored under proper conditions. (See Section VII for instructions)    
    Conditions of Instability
    Avoid excessive heat and light.
    Incompatibilities
    Reactive with oxidizing agents.

Section XI. Toxicological Information
    RTECS Number        NK8750000    
    Routes of Exposure        Eye contact. Inhalation. Ingestion.    
    Toxicity Data        Rat LD50 (oral) 3730 mg/kg    
    Rabbit LD50 (dermal) 14,100 mg/kg
    Mouse LD50 (oral) 3500 mg/kg
    CARCINOGENIC EFFECTS : Not available.
    Chronic Toxic Effects
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    There is no known effect from chronic exposure to this product. Repeated or prolonged exposure to this compound is not
    known to aggravate existing medical conditions.
    Acute Toxic Effects        No specific information is available in our data base regarding the toxic effects of this material for humans. However,    
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
    this compound.
    Continued on Next Page
    3a,4,7,7a-Tetrahydroindene

Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Environmental Fate        Not available.    

Section XIII. Disposal Considerations
    Recycle to process, if possible. Consult your local or regional authorities. You may be able to dissolve or mix material with
    Waste Disposal
    a 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 this substance.

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

Section XV. Other Regulatory Information and Pictograms
    TSCA Chemical Inventory        This product is ON the EPA Toxic Substance Control Act (TSCA) inventory.    
    (EPA)
    WHMIS Classification
    Not controlled under WHMIS (Canada).
    (Canada)
    EINECS Number (EEC) Not available.
    EEC Risk Statements        Not available.    


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:38.76

2、   摩尔体积(m3/mol):127.2

3、   等张比容(90.2K):311.8

4、   表面张力(dyne/cm):36.0

5、   极化率10-24cm3):15.36

计算化学数据


1.疏水参数计算参考值(XlogP):2.6

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:0

5.互变异构体数量:无

6.拓扑分子极性表面积0

7.重原子数量:9

8.表面电荷:0

9.复杂度:153

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:2

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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