3,3-二甲基-1-氯丁烷

3,3-二甲基-1-氯丁烷 基本信息
CAS号 2855-08-5 分子式 C6H13Cl
分子量 120.62000 精确质量  120.07100
PSA  0.00000 LogP  2.66140

基本信息 展开↓

CAS号:
2855-08-5
3D弹球模型:
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分子式:
C6H13Cl
分子量:
120.62000
中文名称:
3,3-二甲基-1-氯丁烷
英文名称:
1-chloro-3,3-dimethylbutane
中文别名:
3,3-二甲基-1-氯丁烷;
1-氯-3,3-二甲基丁烷
英文别名:
1-chloro-3,3-dimethylbutane;
neohexyl chloride;
3,3-Dimethylbutyl Chloride;
1-chloro-3,3-dimethyl-butane;
1-Chloro-3,3-dimethylbutane;
1-Chlor-3,3-dimethyl-butan;
Butane,1-chloro-3,3-dimethyl
精确分子量/精确质量:
120.07100
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:
MFCD00018980
EINECS:
220-665-2
BRN:
1731465
InChI:
InChI=1/C12H14O/c1-8-3-4-9(2)11(7-8)12(13)10-5-6-10/h3-4,7,10H,5-6H2,1-2H3

物化性质展开↓

密度:
0,867 g/cm3
沸点:
116-118°C
闪点:
7°C
折射率:
1.4200
蒸汽压:
0.00435mmHg at 25°C
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℃):0.830

3.       相对密度(20℃,4℃):0.8680

4.       常温折射率(n20):1.4160

5.       沸点(ºC,常压):117

6.       常温折射率(n25):1.41840

7.       折射率:1.4200

8.       闪点(ºC):7

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:
II
风险类别:
3
海关代码:
2903199000
危险类别码:
R11
安全说明:
S9-S16-S33

合成路线查看所有的合成路线

  • 624-96-4

    1,3-二氯-3-甲基丁烷

  • +

  • 35739-70-9

    二氯二甲基钛

  • ~82%

  • 2855-08-5

    3,3-二甲基-1-氯丁烷

  • 54509-73-8

    ethene

  • +

  • 507-20-0

    氯代叔丁烷

  • ~73%

  • 2855-08-5

    3,3-二甲基-1-氯丁烷

  • 624-95-3

    3,3-二甲基-1-丁基酸酯

  • ~54%

  • 2855-08-5

    3,3-二甲基-1-氯丁烷

毒理性展开↓

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 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : 1-Chloro-3,3-dimethylbutane    
    REACH No.        : A registration number is not available for this substance as the substance    
    or its uses are exempted from registration, the annual tonnage does not
    require a registration or the registration is envisaged for a later
    registration deadline.
    CAS-No.        : 2855-08-5    
  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
    Flammable liquids (Category 2), H225
    Acute toxicity, Oral (Category 4), H302
    Skin irritation (Category 2), H315
    Eye irritation (Category 2), H319
    Specific target organ toxicity - single exposure (Category 3), H335
    For the full text of the H-Statements mentioned in this Section, see Section 16.
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    F, Xn Highly flammable, Harmful R11, R22, R36/37/38, R52/53
    For the full text of the R-phrases mentioned in this Section, see Section 16.
  Label elements
  Labelling according Regulation (EC) No 1272/2008
    Pictogram
    Signal word        Danger    
    Hazard statement(s)
    H225        Highly flammable liquid and vapour.    
    H302        Harmful if swallowed.    
    H315        Causes skin irritation.    
    H319        Causes serious eye irritation.    
    H335        May cause respiratory irritation.    
    Precautionary statement(s)
    P210        Keep away from heat/sparks/open flames/hot surfaces. - No smoking.    
    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
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Formula        : C6H13Cl    
    Molecular Weight        : 120,62 g/mol    
    CAS-No.        : 2855-08-5    
    EC-No.        : 220-665-2    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  1-Chloro-3,3-dimethylbutane
    Flam. Liq. 2; Acute Tox. 4;        -    
    Skin Irrit. 2; Eye Irrit. 2; STOT
    SE 3; H225, H302, H315,
    H319, H335
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  1-Chloro-3,3-dimethylbutane
    F, Xn, R11 - R22 - R36/37/38 - -
    R52/53
    For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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
    The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
    section 11
  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 vapours, 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.
    For personal protection see section 8.
  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
    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.
    For precautions see section 2.2.
  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)
    A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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
    Complete suit protecting against chemicals, 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).
  Control of environmental exposure
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into
    the environment must be avoided.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: liquid    
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        no data available    
    point
    f) Initial boiling point and 116 - 118 °C at 1.013 hPa
    boiling range
    g) Flash point        7 °C    
    h) Evapouration 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        0,867 g/cm3    
    n) Water solubility        no data available    
    o) Partition coefficient: n- log Pow: 3,025
    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
    Stable under recommended storage conditions.
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    Heat, flames and sparks. Extremes of temperature and direct sunlight.
  Incompatible materials
    Strong oxidizing agents
  Hazardous decomposition products
    Other decomposition products - no data available
    In the event of fire: see section 5

SECTION 11: Toxicological information
  Information on toxicological effects
  Acute toxicity
    no data available
    Inhalation: no data available
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitisation
  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
  Additional Information
    RTECS: Not available
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.

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
    PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
  Other adverse effects
    Harmful to aquatic life.

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-Chloro-3,3-dimethylbutane)
    IMDG: FLAMMABLE LIQUID, N.O.S. (1-Chloro-3,3-dimethylbutane)
    IATA:        Flammable liquid, n.o.s. (1-Chloro-3,3-dimethylbutane)    
  Transport hazard class(es)
    ADR/RID: 3        IMDG: 3        IATA: 3    
  Packaging group
    ADR/RID: II        IMDG: II        IATA: II    
  Environmental hazards
    ADR/RID: no        IMDG Marine pollutant: no        IATA: no    
  Special precautions for user
    no data available

SECTION 15: Regulatory information
    This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
  Safety, health and environmental regulations/legislation specific for the substance or mixture
    no data available
  Chemical Safety Assessment
    For this product a chemical safety assessment was not carried out

SECTION 16: Other information
  Full text of H-Statements referred to under sections 2 and 3.
    Acute Tox.        Acute toxicity    
    Eye Irrit.        Eye irritation    
    Flam. Liq.        Flammable liquids    
    H225        Highly flammable liquid and vapour.    
    H302        Harmful if swallowed.    
    H315        Causes skin irritation.    
    H319        Causes serious eye irritation.    
    H335        May cause respiratory irritation.    
    Skin Irrit.        Skin irritation    
  Full text of R-phrases referred to under sections 2 and 3
    F        Highly flammable    
    Xn        Harmful    
    R11        Highly flammable.    
    R22        Harmful if swallowed.    
    R36/37/38        Irritating to eyes, respiratory system and skin.    
    R52/53        Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic    
    environment.
  Further information
    Copyright 2013 Co. LLC. 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. Corporation and its Affiliates shall not be held
    liable for any damage resulting from handling or from contact with the above product. See
     and/or the 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: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↓

分子结构数据


1、   摩尔折射率:34.66

2、   摩尔体积(cm3/mol):139.0

3、   等张比容(90.2K):304.3

4、   表面张力(dyne/cm):22.9

5、   极化率(10-24cm3):13.74

计算化学数据


1、   疏水参数计算参考值(XlogP):2.9

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、   拓扑分子极性表面积(TPSA):0

6、   重原子数量:7

7、   表面电荷:0

8、   复杂度:42.6

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:0

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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