螺[1,3,3-三甲基吲哚-(8'-甲氧基苯并二氢吡喃)]

螺[1,3,3-三甲基吲哚-(8'-甲氧基苯并二氢吡喃)] 基本信息
CAS号 13433-31-3 分子式 C20H21NO2
分子量 307.38600 精确质量  307.15700
PSA  21.70000 LogP  4.28970

基本信息 展开↓

CAS号:
13433-31-3
3D弹球模型:
立即前往扯扯看
分子式:
C20H21NO2
分子量:
307.38600
中文名称:
螺[1,3,3-三甲基吲哚-(8'-甲氧基苯并二氢吡喃)]
英文名称:
8-methoxy-1',3',3'-trimethylspiro[chromene-2,2'-indole]
中文别名:
螺[1,3,3-三甲基吲哚-(8'-甲氧基苯并二氢吡喃)];
1,3,3-三甲基吲哚-8-甲氧基苯并二氢呋喃
英文别名:
8-methoxy-1',3',3'-trimethylspiro[chromene-2,2'-indole];
1,3,3-TRIMETHYLINDOLINO-8'-METHOXYBENZOPYRYLOSPIRAN;
1,3,3-Trimethylindolino-8'-methoxybenzopyrylospiran
精确分子量/精确质量:
307.15700
极性分子表面积/PSA:
21.70000
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。
InChI:
The Key: NQVQBIMDDKDYAO-UHFFFAOYSA-N

物化性质展开↓

密度:
1.2g/cm3
熔点:
124ºC
沸点:
441.3ºC at 760 mmHg
闪点:
152.8ºC
折射率:
1.638
蒸汽压:
5.48E-08mmHg at 25°C
其它信息:

1.       性状:未确定

2.       密度(g/mL,25/4):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):124

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,5.2kPa):未确定

7.       折射率未确定

8.       闪点(ºC):未确定

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,25ºC):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↓

海关代码:
2934999090

化学图谱

  1. 1,3,3-三甲基吲哚-8'-甲氧基苯并二氢呋喃核磁图(13CNMR)

  2. 1,3,3-三甲基吲哚-8'-甲氧基苯并二氢呋喃核磁图(1HNMR)

  3. 1,3,3-三甲基吲哚-8'-甲氧基苯并二氢呋喃红外图谱(IR1)

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MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name 1,3,3-Trimethylindolino-8'-methoxybenzopyrylospiran
    (Photochromic Compound)
    Portland OR
    Synonym        Not available.    
    Chemical Formula        C20H21NO2    
    CAS Number        13433-31-3    

Section II.        Composition and Information on Ingredients    
    Toxicology Data
    Chemical Name        CAS Number Percent (%)        TLV/PEL    
    1,3,3-Trimethylindolino-8'-methoxybenzopyrylospiran        13433-31-3        Min. 98.0 (T) Not available.        Not available.    
    (Photochromic Compound)

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.
    Chronic Health Effects        CARCINOGENIC EFFECTS : Not available.    
    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.
    Flammability        Combustible.        Auto-Ignition    
    Flash Points        Flammable Limits    
    Not available.        Not available.    
    Combustion Products
    These products are toxic carbon oxides (CO, CO 2), nitrogen oxides (NO, NO2).
    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
    1,3,3-Trimethylindolino-8'-methoxybenzopyrylospiran
    (Photochromic Compound)
    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        In case of a spill and/or a leak, always shut off any sources of ignition, ventilate the area, and exercise caution. Use a    
    shovel to put the material into a convenient waste disposal container. Finish cleaning the spill by rinsing any
    Instructions
    contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on
    disposal.

Section VII. Handling and Storage
    Handling and Storage        Keep away from heat and sources of ignition. Mechanical exhaust required. When not in use, tightly seal the container    
    and store in a dry, cool place. Avoid excessive heat and light. DO NOT breathe dust. In case of insufficient ventilation,
    Information
    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
    Engineering Controls        Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below    
    recommended exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to
    airborne contaminants below the exposure limit.
    Personal Protection        Splash goggles. Lab coat. Dust 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
    Solubility
    Physical state @ 20°C        Powder.        Not available.    
    Not available.
    Specific Gravity
    Molecular Weight        307.39        Partition Coefficient        Not available.    
    Boiling Point        Not available.        Vapor Pressure        Not available.    
    Melting Point        124°C (255.2°F)        Vapor Density        Not available.    
    Not available.        Volatility        Not available.    
    Refractive Index
    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        Not available.    
    Eye contact. Inhalation. Ingestion.
    Routes of Exposure
    Toxicity Data        Not available.    
    Chronic Toxic Effects        CARCINOGENIC EFFECTS : Not available.    
    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
    1,3,3-Trimethylindolino-8'-methoxybenzopyrylospiran
    (Photochromic Compound)

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

Section XIII. Disposal Considerations
    Waste Disposal        Recycle to process, if possible. Consult your local or regional authorities. You may be able to dissolve or mix material with    
    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        Not a DOT controlled material (United States).    
    PIN Number        Not applicable.    
    Proper Shipping Name
    Not applicable.
    Packing Group (PG)        Not applicable.    
    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        Not controlled under WHMIS (Canada).    
    (Canada)
    EINECS Number (EEC) Not available.
    EEC Risk Statements        Not available.    


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2934999090

概述:
2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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:91.69

2、   摩尔体积(m3/mol):255.0

3、   等张比容(90.2K):680.8

4、   表面张力(dyne/cm):50.7

5、   极化率10-24cm3):36.46

计算化学数据


1.疏水参数计算参考值(XlogP):4.9

2.氢键供体数量:0

3.氢键受体数量:3

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积21.7

7.重原子数量:23

8.表面电荷:0

9.复杂度:488

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:1

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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