4,4-亚甲基-13C-二苯胺

  • 基本信息
  • 物化性质
  • 安全信息
  • MSDS
  • 结构与计算化学

4,4-亚甲基-13C-二苯胺 基本信息

中文名称:
4,4-亚甲基-13C-二苯胺 
中文别名:
4,4-亚甲基-13C-二苯胺;
4,4'-亚甲基-13C-二苯胺 
英文名称:
Benzenamine,4,4'-(methylene-13C)bis- (9CI)
英文别名:
4-[(4-aminophenyl)methyl]aniline;
4,4 inverted exclamation marka-Methylene-13C-dianiline;
4,4'-Methylene-13C-dianiline 
CAS No.:
190778-00-8
分 子 式:
C13H14N2
分 子 量:
199.26
精确分子量:
199.11900
PSA:
52.04000
MDL:
MFCD01075582
风险术语:
45-20/21/22-43-48/20/21-51/53
分子结构式:
SDS:
查看

4,4-亚甲基-13C-二苯胺 物化性质

密度:
1.143g/cm3
熔点:
88-92ºC
折射率:
1.66
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。

稳定性相关:

避免与强氧化剂接触。

其它信息:

1.      性状:未确定

2.      密度(g/mL,25):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):88-92

5.      沸点(ºC,常压):未确定

6.      沸点(ºC100mmHg):未确定

7.      折射率(n20/D):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(mmHg,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):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

4,4-亚甲基-13C-二苯胺 安全信息

危险类别码:
45-20/21/22-43-48/20/21-51/53
安全说明:
53-45-61
危险标志:
T: Toxic;

4,4-亚甲基-13C-二苯胺 MSDS


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : 4,4′-Methylene-13C-dianiline    
    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.        : 190778-00-8    
  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
    Acute toxicity, Oral (Category 4), H302
    Acute toxicity, Dermal (Category 2), H310
    Eye irritation (Category 2), H319
    Germ cell mutagenicity (Category 2), H341
    Carcinogenicity (Category 1B), H350
    Specific target organ toxicity - single exposure (Category 1), H370
    For the full text of the H-Statements mentioned in this Section, see Section 16.
    Not a hazardous substance or mixture according to EC-directives 67/548/EEC or 1999/45/EC.
  Label elements
  Labelling according Regulation (EC) No 1272/2008
    Pictogram
    Signal word        Danger    
    Hazard statement(s)
    H302        Harmful if swallowed.    
    H310        Fatal in contact with skin.    
    H319        Causes serious eye irritation.    
    H341        Suspected of causing genetic defects.    
    H350        May cause cancer.    
    H370        Causes damage to organs.    
    Precautionary statement(s)
    P201        Obtain special instructions before use.    
    P260        Do not breathe dust/ fume/ gas/ mist/ vapours/ spray.    
    P280        Wear protective gloves/ protective clothing.    
    P302 + P350        IF ON SKIN: Gently wash with plenty of soap and water.    
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    P310        Immediately call a POISON CENTER or doctor/ physician.    
    Supplemental Hazard        none    
    Statements
    Restricted to professional users.
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Chemical characterization : Isotopically labeled
    Formula        : 13CC12H14N2    
    Molecular Weight        : 199,26 g/mol    
    CAS-No.        : 190778-00-8    
    No components need to be disclosed according to the applicable regulations.
    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. Take victim immediately to hospital. 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
    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
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    no data available
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    no data available

SECTION 6: Accidental release measures
  Personal precautions, protective equipment and emergency procedures
    Wear respiratory protection. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
    adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
    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
    Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
    containers for disposal.
  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 formation of dust and aerosols.Avoid exposure - obtain special
    instructions before use.
    Provide appropriate exhaust ventilation at places where dust is formed.
    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.
    Store under inert gas. hygroscopic
  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
    Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
    the product.
  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, 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 particle
    respirator type N100 (US) or type P3 (EN 143) 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: solid    
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        Melting point/range: 88 - 92 °C    
    point
    f) Initial boiling point and 398,00 - 399,00 °C at 1.013 hPa
    boiling range
    g) Flash point        230,00 °C - closed cup    
    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        1 hPa at 197,00 °C    
    l) Vapour density        no data available    
    m) Relative density        no data available    
    n) Water solubility        no data available    
    o) Partition coefficient: n- log Pow: 1,590
    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
    no data available
  Incompatible materials
    Oxidizing agents
  Hazardous decomposition products
    no data available
    In the event of fire: see section 5

SECTION 11: Toxicological information
  Information on toxicological effects
  Acute toxicity
    LD50 Oral - rat - 517 mg/kg
    LD50 Dermal - rabbit - 200 mg/kg
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    Eyes - rabbit
    Result: Moderate eye irritation - 24,00 h
  Respiratory or skin sensitisation
  Germ cell mutagenicity
    In vitro tests showed mutagenic effects
  Carcinogenicity
    This product is or contains a component that has been reported to be possibly carcinogenic based on its
    IARC, ACGIH, NTP, or EPA classification.
    Possible human carcinogen
    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
    May cause damage to organs.
    Causes damage to organs.
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Additional Information
    RTECS: Not available

SECTION 12: Ecological information
  Toxicity
    Toxicity to fish        LC50 - Oncorhynchus mykiss (rainbow trout) - 39 mg/l - 96,0 h    
  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
    Toxic to aquatic life.
    no data available

SECTION 13: Disposal considerations
  Waste treatment methods
  Product
    Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
    with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
  Contaminated packaging
    Dispose of as unused product.

SECTION 14: Transport information
  UN number
    ADR/RID: 2651        IMDG: 2651        IATA: 2651    
  UN proper shipping name
    ADR/RID: 4,4'-DIAMINODIPHENYLMETHANE
    IMDG: 4,4'-DIAMINODIPHENYLMETHANE
    IATA:        4,4'-Diaminodiphenylmethane    
  Transport hazard class(es)
    ADR/RID: 6.1        IMDG: 6.1        IATA: 6.1    
  Packaging group
    ADR/RID: III        IMDG: III        IATA: III    
  Environmental hazards
    ADR/RID: yes        IMDG Marine pollutant: yes        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.
    H302        Harmful if swallowed.    
    H310        Fatal in contact with skin.    
    H319        Causes serious eye irritation.    
    H341        Suspected of causing genetic defects.    
    H350        May cause cancer.    
    H370        Causes damage to organs.    
  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.

4,4-亚甲基-13C-二苯胺 分子结构与计算化学数据

分子结构数据

1、   疏水参数计算参考值(XlogP):1.6

2、   氢键供体数量:2

3、   氢键受体数量:2

4、   可旋转化学键数量:2

5、   互变异构体数量:

6、   拓扑分子极性表面积(TPSA):52

7、   重原子数量:15

8、   表面电荷:0

9、   复杂度:157

10、同位素原子数量:1

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

计算化学数据

1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:2

3.氢键受体数量:2

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52

7.重原子数量:15

8.表面电荷:0

9.复杂度:157

10.同位素原子数量:1

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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