1,1-二氯-3,3-二甲基丁烷

1,1-二氯-3,3-二甲基丁烷 基本信息
CAS号 6130-96-7 分子式 C6H12Cl2
分子量 155.06500 精确质量  154.03200
PSA  0.00000 LogP  3.22630

基本信息 展开↓

CAS号:
6130-96-7
3D弹球模型:
立即前往扯扯看
分子式:
C6H12Cl2
分子量:
155.06500
中文名称:
1,1-二氯-3,3-二甲基丁烷
英文名称:
1,1-DICHLORO-3,3-DIMETHYLBUTANE
中文别名:
1,1-二氯-3,3-二甲基丁烷;
1.1-二氯-3,3-二甲丁烷
英文别名:
1,1-DICHLORO-3,3-DIMETHYLBUTANE;
1,1-dichloro-3,3-dimethyl-butane;
Butane,1,1-dichloro-3,3-dimethyl;
neohexylidene dichloride;
1,1-Dichlor-3,3-dimethyl-butan
精确分子量/精确质量:
154.03200
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:
MFCD00000854
EINECS:
228-101-7
PubChem:
24856404
InChI:
The Key: BLRPQFOUUPCTED-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法


1.制法: 于装有搅拌器、通气导管的反应瓶中,加入叔丁基氯(2)186g(2mol),无水三氯化铝9g,冷至-30℃,搅拌下通入氯乙烯气体(3)(由1,2-二氯乙烷250g、氢氧化钠150g、无水乙醇200mL,于50~90℃反应产生),约1.5h通完。而后于30min内升温至-15℃,剧烈搅拌下加入2mol/L的盐酸150mL。分出有机层,用水洗涤(100mL×2),无水硫酸镁干燥。室温下减压蒸去过量的氯乙烯,得粗产品311g,收率约100%。蒸馏收集147~149℃的馏分,得1,1-二氯-3,3-二甲基丁烷(1)280g,收率90%。

合成制备方法


1.制法:

于装有搅拌器、通气导管的反应瓶中,加入叔丁基氯(2)186g(2mol),无水三氯化铝9g,冷至-30℃,搅拌下通入氯乙烯气体(3)(由1,2-二氯乙烷250g、氢氧化钠150g、无水乙醇200mL,于50~90℃反应产生),约1.5h通完。而后于30min内升温至-15℃,剧烈搅拌下加入2mol/L的盐酸150mL。分出有机层,用水洗涤(100mL×2),无水硫酸镁干燥。室温下减压蒸去过量的氯乙烯,得粗产品311g,收率约100%。蒸馏收集147~149℃的馏分,得1,1-二氯-3,3-二甲基丁烷(1)280g,收率90%。[1]

用途简介


物化性质展开↓

密度:
1.027 g/mL at 25ºC(lit.)
熔点:
-56ºC(lit.)
沸点:
146-148ºC(lit.)
闪点:
98 °F
折射率:
n20/D 1.4388(lit.)
存储条件/存储方法:

密闭,阴凉干燥处保存

稳定性相关:

避免光,明火,高温
其它信息:

1.       性状:未确定

2.       密度(g/mL at 25°C):1.027

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):-56

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,760mmHg):146-148

7.       折射率(n20/D):1.4388

8.       闪点(ºC):37

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(mmHg,37ºC):未确定

12.    饱和蒸气压(kPa,114.4 ºC):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(MPa):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
海关代码:
2903199000
危险类别码:
10-36/37/38
安全说明:
16-26-36/37/39
安全标志:
S16:远离火源。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:
危险标志:
Xi

合成路线查看所有的合成路线

  • 507-20-0

    氯代叔丁烷

  • +

  • 75-01-4

    乙烯基氯

  • ~92%

  • 6130-96-7

    1,1-二氯-3,3-二甲基丁烷

  • 507-20-0

    氯代叔丁烷

  • +

  • 75-01-4

    乙烯基氯

  • +

  • 7705-08-0

    无水三氯化铁

  • 6130-96-7

    1,1-二氯-3,3-二甲基丁烷

  • 7446-70-0

    无水三氯化铝

  • +

  • 75-28-5

    2-甲基丙烷

  • +

  • 75-01-4

    乙烯基氯

  • 507-20-0

    氯代叔丁烷

  • +

  • 6130-96-7

    1,1-二氯-3,3-二甲基丁烷

MSDS 展开↓


Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
  Product identifiers
    Product name        : 1,1-Dichloro-3,3-dimethylbutane    
    CAS-No.        : 6130-96-7    
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances    
  
  

Section 2. HAZARDS IDENTIFICATION
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
    Flammable liquids (Category 3)
    Skin irritation (Category 2)
    Eye irritation (Category 2)
    Specific target organ toxicity - single exposure (Category 3)
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    Flammable. Irritating to eyes, respiratory system and skin.
  Label elements
  Labelling according Regulation (EC) No 1272/2008 [CLP]
    Pictogram
    Signal word        Warning    
    Hazard statement(s)
    H226        Flammable liquid and vapour.    
    H315        Causes skin irritation.    
    H319        Causes serious eye irritation.    
    H335        May cause respiratory irritation.    
    Precautionary statement(s)
    P261        Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.    
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    Supplemental Hazard        none    
    Statements
  According to European Directive 67/548/EEC as amended.
    Hazard symbol(s)
    R-phrase(s)
    R10        Flammable.    
    R36/37/38        Irritating to eyes, respiratory system and skin.    
    S-phrase(s)
    S16        Keep away from sources of ignition - No smoking.    
    S26        In case of contact with eyes, rinse immediately with plenty of water and    
    seek medical advice.
    S36/37/39        Wear suitable protective clothing, gloves and eye/face protection.    
  Other hazards - none

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substances
    Formula        : C6H12Cl2    
    Molecular Weight        : 155,07 g/mol    
    Component        Concentration    
  1,1-Dichloro-3,3-dimethylbutane
    CAS-No.        6130-96-7        -    
    EC-No.        228-101-7    

Section 4. FIRST AID MEASURES
  Description of first aid measures
  General advice
    Consult a physician. Show this safety data sheet to the doctor in attendance.
  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
    Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
  If swallowed
    Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
    water. Consult a physician.
  Most important symptoms and effects, both acute and delayed
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.
  Indication of any immediate medical attention and special treatment needed
    no data available

Section 5. FIREFIGHTING MEASURES
  Extinguishing media
  Suitable extinguishing media
    For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large
    fires, apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or
    spray; solid streams of water may be ineffective. Cool all affected containers with flooding quantities of
    water.
  Special hazards arising from the substance or mixture
    Carbon oxides, Hydrogen chloride gas
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    Use water spray to cool unopened containers.

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions, protective equipment and emergency procedures
    Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation.
    Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to
    form explosive concentrations. Vapours can accumulate in low areas.
  Environmental precautions
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
    place in container for disposal according to local regulations (see section 13).
  Reference to other sections
    For disposal see section 13.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
    Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
    Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
    charge.
  Conditions for safe storage, including any incompatibilities
    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.
  Specific end use(s)
    no data available

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
    at the end of workday.
  Personal protective equipment
  Eye/face protection
    Face shield and safety glasses Use equipment for eye protection tested and approved under
    appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
  Body Protection
    impervious clothing, Flame retardant antistatic protective clothing, The type of protective
    equipment must be selected according to the concentration and amount of the dangerous
    substance at the specific workplace.
  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).

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Information on basic physical and chemical properties
    a) Appearance        Form: liquid    
    Colour: colourless
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        Melting point/range: -56 °C - lit.    
    point
    f) Initial boiling point and 146 - 148 °C - lit.
    boiling range
    g) Flash point        37 °C - closed cup    
    h) Evaporation rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        no data available    
    flammability or
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        no data available    
    m) Relative density        1,027 g/cm3 at 25 °C    
    n) Water solubility        no data available    
    o) Partition coefficient: n- no data available
    octanol/water
    p) Auto-ignition        no data available    
    temperature
    q) Decomposition        no data available    
    temperature
    r) Viscosity        no data available    
    s) Explosive properties        no data available    
    t) Oxidizing properties        no data available    
  Other safety information
    no data available

Section 10. STABILITY AND REACTIVITY
  Reactivity
    no data available
  Chemical stability
    no data available
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    Heat, flames and sparks.
  Incompatible materials
    Strong oxidizing agents, Strong bases
  Hazardous decomposition products
    Other decomposition products - no data available

Section 11. TOXICOLOGICAL INFORMATION
  Information on toxicological effects
  Acute toxicity
    no data available
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitization
    no data available
  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
    Inhalation - May cause respiratory irritation.
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Potential health effects
  Inhalation        May be harmful if inhaled. Causes respiratory tract irritation.    
  Ingestion        May be harmful if swallowed.    
  Skin        May be harmful if absorbed through skin. Causes skin irritation.    
  Eyes        Causes serious 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: Not 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
  Results of PBT and vPvB assessment
    no data available
  Other adverse effects
    no data available

Section 13. DISPOSAL CONSIDERATIONS
  Waste treatment methods
  Product
    Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting
    as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal
    company. Contact a licensed professional waste disposal service to dispose of this material.
  Contaminated packaging
    Dispose of as unused product.

Section 14. TRANSPORT INFORMATION
  UN number
    ADR/RID: 1993        IMDG: 1993        IATA: 1993    
  UN proper shipping name
    ADR/RID: FLAMMABLE LIQUID, N.O.S. (1,1-Dichloro-3,3-dimethylbutane)
    IMDG: FLAMMABLE LIQUID, N.O.S. (1,1-Dichloro-3,3-dimethylbutane)
    IATA:        Flammable liquid, n.o.s. (1,1-Dichloro-3,3-dimethylbutane)    
  Transport hazard class(es)
    ADR/RID: 3        IMDG: 3        IATA: 3    
  Packaging group
    ADR/RID: III        IMDG: III        IATA: III    
  Environmental hazards
    ADR/RID: no        IMDG Marine Pollutant: no        IATA: no    
  Special precautions for user
    no data available



SECTION 15 - REGULATORY INFORMATION
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2903199000

概述:
2903199000 其他无环烃的饱和氯化衍生物。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:5.5%。普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2903199000 other saturated chlorinated derivatives of acyclic hydrocarbons。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):3.7

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: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:8

8.表面电荷:0

9.复杂度:61.4

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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