4-叔丁基苯基乙炔

4-叔丁基苯基乙炔 基本信息
CAS号 772-38-3 分子式 C12H14
分子量 158.24000 精确质量  158.11000
PSA  0.00000 LogP  2.96540

基本信息 展开↓

CAS号:
772-38-3
3D弹球模型:
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分子式:
C12H14
分子量:
158.24000
中文名称:
4-叔丁基苯基乙炔
英文名称:
4-tert-Butylphenylacetylene
中文别名:
4-叔丁基苯基乙炔;
4-叔-丁基苯基乙炔
英文别名:
4-tert-Butylphenylacetylene;
1-tert-butyl-4-ethynylbenzene
精确分子量/精确质量:
158.11000
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:
MFCD00190197
PubChem:
24881424
InChI:
InChI=1/C12H14/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6-9H,2-4H3

物化性质展开↓

外观与性状:
透明淡黄色-棕色液体
密度:
0.877 g/mL at 25 °C(lit.)
沸点:
70 °C2 mm Hg(lit.)
闪点:
180 °F
折射率:
1.528-1.53
存储条件/存储方法:

保持容器密封,储存在阴凉,干燥的地方

稳定性相关:

常温常压下稳定,避免氧化物接触

其它信息:

1.       性状:未确定

2.       密度(g/mL,25/4):0.877 g/mL

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):未确定

6.       沸点(ºC, 40 mm Hg):130 °C

7.       折射率:1.528-1.53

8.       闪点(ºF):180 °F

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:
2902909090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R50/53
安全说明:
S36/37-S60-S61
安全标志:
S60:本物质残余物和容器必须作为危险废物处理。
S61:避免排放到环境中。参考专门的说明/安全数据表。
:
危险标志:
N,Xi

合成路线查看所有的合成路线

  • 945773-25-1

    945773-25-1

  • ~83%

  • 772-38-3

    4-叔丁基苯基乙炔

  • 135883-30-6

    Silane, [[4-(1,1-dimethylethyl)phenyl]ethynyl]trimethyl-

  • ~10%

  • 772-38-3

    4-叔丁基苯基乙炔

  • 1208-65-7

    (2E)-3-(4-叔丁基苯基)丙烯酸

  • 772-38-3

    4-叔丁基苯基乙炔

毒理性展开↓

生态数据:

对水是稍微有害的,不要让未稀释或大量的产品接触地下水,水道或者污水系统,若无政府许可,勿将材料排入周围环境

MSDS 展开↓


Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
    Product name        : 4-tert-Butylphenylacetylene    

Section 2. HAZARDS IDENTIFICATION
  Classification of the substance or mixture
    According to Regulation (EC) No1272/2008
    Eye irritation (Category 2)
    Acute aquatic toxicity (Category 1)
    Chronic aquatic toxicity (Category 1)
    According to European Directive 67/548/EEC as amended.
    Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
  Label elements
    Pictogram
    Signal word        Warning    
    Hazard statement(s)
    H319        Causes serious eye irritation.    
    H410        Very toxic to aquatic life with long lasting effects.    
    Precautionary statement(s)
    P273        Avoid release to the environment.    
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    P501        Dispose of contents/container to an approved waste disposal plant.    
    Hazard symbol(s)
    N        Dangerous for the environment    
    R-phrase(s)
    R50/53        Very toxic to aquatic organisms, may cause long-term adverse effects in    
    the aquatic environment.
    S-phrase(s)
    S36/37        Wear suitable protective clothing and gloves.    
    S60        This material and its container must be disposed of as hazardous waste.    
    S61        Avoid release to the environment. Refer to special instructions/ Safety data    
    sheets.
  Other hazards - none

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
    Formula        : C12H14    
    Molecular Weight        : 158,24 g/mol    
    CAS-No.        EC-No.        Index-No.        Classification        Concentration    
  4-tert-Butylphenylacetylene
    772-38-3        -        -        Eye Irrit. 2; Aquatic Acute 1;        -    
    Aquatic Chronic 1; H319,
    H410
    N, R50/53
    For the full text of the H-Statements mentioned in this Section, see Section 16.

Section 4. FIRST AID MEASURES
  If inhaled
    If breathed in, move person into fresh air. If not breathing give artificial respiration Consult a physician.
  In case of skin contact
    Wash off with soap and plenty of water. Consult a physician.
  In case of eye contact
    Flush eyes with water as a precaution.
  If swallowed
    Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special protective equipment for fire-fighters
    Wear self contained breathing apparatus for fire fighting if necessary.

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions
    Avoid breathing vapors, mist or gas. Ensure adequate ventilation.
  Environmental precautions
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the
    environment must be avoided.
  Methods and materials for containment and cleaning up
    Keep in suitable, closed containers for disposal.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
    Keep away from sources of ignition - No smoking. Take measures to prevent the build up of electrostatic
    charge.
  Conditions for safe storage
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
    opened must be carefully resealed and kept upright to prevent leakage.

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
  Personal protective equipment
  Respiratory protection
    Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator with
    multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup to
    engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
    respirator. Use respirators and components tested and approved under appropriate government
    standards such as NIOSH (US) or CEN (EU).
  Hand protection
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the
    standard EN 374 derived from it.
    Handle with gloves.
  Eye protection
    Safety glasses with side-shields conforming to EN166
  Skin and body protection
    Choose body protection according to the amount and concentration of the dangerous substance at the
    work place.
  Hygiene measures
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at
    the end of workday.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Appearance
    Form        liquid    
    Colour        colourless    
  Safety data
    pH no data available
    Melting point        no data available    
    Boiling point        70 °C at 3 hPa - lit.    
    Flash point        82,2 °C - closed cup    
    Ignition temperature no data available
    Lower explosion limit no data available
    Upper explosion limit no data available
    Density        0,877 g/cm3 at 25 °C    
    Water solubility        no data available    
    Partition coefficient: log Pow: 4,394
    n-octanol/water

Section 10. STABILITY AND REACTIVITY
  Chemical stability
    Stable under recommended storage conditions.
  Conditions to avoid
    no data available
  Materials to avoid
    Strong oxidizing agents
  Hazardous decomposition products
    Hazardous decomposition products formed under fire conditions. - Carbon oxides

Section 11. TOXICOLOGICAL INFORMATION
  Acute toxicity
    no data available
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitization
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
  Specific target organ toxicity - single exposure
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Potential health effects
  Inhalation        May be harmful if inhaled. May cause respiratory tract irritation.    
  Ingestion        May be harmful if swallowed.    
  Skin        May be harmful if absorbed through skin. May cause skin irritation.    
  Eyes        May cause eye irritation.    
  Signs and Symptoms of Exposure
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been thoroughly
    investigated.
  Additional Information
    RTECS: no data available

Section 12. ECOLOGICAL INFORMATION
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  PBT and vPvB assessment
    no data available
  Other adverse effects
    Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.

Section 13. DISPOSAL CONSIDERATIONS
  Product
    This combustible material may be burned in a chemical incinerator equipped with an afterburner and
    scrubber. Observe all federal, state, and local environmental regulations. Contact a licensed professional
    waste disposal service to dispose of this material.
  Contaminated packaging
    Dispose of as unused product.

Section 14. TRANSPORT INFORMATION
  ADR/RID
    UN-Number: 3082 Class: 9        Packing group: III    
    Proper shipping name: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, LIQUID, N.O.S. (4-tert-
    Butylphenylacetylene)
  IMDG
    UN-Number: 3082 Class: 9        Packing group: III        EMS-No: F-A, S-F    
    Proper shipping name: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, LIQUID, N.O.S. (4-tert-
    Butylphenylacetylene)
    Marine pollutant: No
  IATA
    UN-Number: 3082 Class: 9        Packing group: III    
    Proper shipping name: Environmentally hazardous substance, liquid, n.o.s. (4-tert-Butylphenylacetylene)

Section 15. REGULATORY INFORMATION
    This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.

Section 16. OTHER INFORMATION
  Text of H-code(s) and R-phrase(s) mentioned in Section 3
    Aquatic Acute        Acute aquatic toxicity    
    Aquatic Chronic        Chronic aquatic toxicity    
    Eye Irrit.        Eye irritation    
    H319        Causes serious eye irritation.    
    H410        Very toxic to aquatic life with long lasting effects.    
    N        Dangerous for the environment    
    R50/53        Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic    
    environment.
  Further information
    Copyright 2010 Co. License granted to make unlimited paper copies for internal use only.
    The above information is believed to be correct but does not purport to be all inclusive and shall be used
    only as a guide. The information in this document is based on the present state of our knowledge and is
    applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee
    of the properties of the product. Co., shall not be held liable for any damage resulting from
    handling or from contact with the above product. See reverse side of invoice or packing slip for additional
    terms and conditions of sale.

海关数据查看详细

中国海关编码:2902909090

概述:
2902909090. 其他芳香烃. 增值税率:17.0%. 退税率:9.0%. 监管条件:无. 最惠国关税:2.0%. 普通关税:30.0%
申报要素:
品名, 成分含量
摘要/Summary:
2902909090 other aromatic hydrocarbons。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:2.0%。General tariff:30.0%

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:52.33

2、   摩尔体积m3/mol173.5

3、   等张比容90.2K417.9

4、   表面张力dyne/cm33.6

5、   介电常数:2.74

6、   偶极距10-24cm3

7、   极化率:20.74

计算化学数据


1.疏水参数计算参考值(XlogP):3.8

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:2

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:12

8.表面电荷:0

9.复杂度:178

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:0

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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