对苯醌-d4

对苯醌-d4 基本信息
CAS号 2237-14-1 分子式 C6D4O2
分子量 112.11900 精确质量  112.04600
PSA  34.14000 LogP  0.25060

基本信息 展开↓

CAS号:
2237-14-1
3D弹球模型:
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分子式:
C6D4O2
分子量:
112.11900
中文名称:
对苯醌-d4
英文名称:
2,3,5,6-tetradeuteriocyclohexa-2,5-diene-1,4-dione
中文别名:
对苯醌-d4;
1,4-苯醌-d4
英文别名:
2,3,5,6-tetradeuteriocyclohexa-2,5-diene-1,4-dione;
p-Benzoquinone-d4;
1,4-benzoquinone-d4
精确分子量/精确质量:
112.04600
极性分子表面积/PSA:
34.14000
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:
MFCD00142542
PubChem:
24868446
InChI:
The Key: AZQWKYJCGOJGHM-RHQRLBAQSA-N

物化性质展开↓

密度:
1.303g/cm3
熔点:
113-115ºC(lit.)
沸点:
174ºC at 760 mmHg
闪点:
59.3ºC
折射率:
1.543
蒸汽压:
1.23mmHg at 25°C
存储条件/存储方法:

密闭,阴凉干燥处保存

稳定性相关:

常温常压下稳定

避免强氧化剂

其它信息:

1.       性状:未确定

2.       密度(g/mL at 25 °C:未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):113-115

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,760mmHg):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(hPa,21.1ºC):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↓

危险类别码:
R23/24/25
安全说明:
26-36/37/39-45
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
危险标志:
T: Toxic;

合成路线查看所有的合成路线

  • 87-87-6

    四氯氰醌

  • 2237-14-1

    对苯醌-d4

  • 123-31-9

    1,4-苯二酚

  • 2237-14-1

    对苯醌-d4

  • 71589-26-9

    对苯二酚-d6

  • 2237-14-1

    对苯醌-d4

MSDS 展开↓


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : p-Benzoquinone-d4    
    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.        : 2237-14-1    
  

SECTION 2: Hazards identification
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008
    Acute toxicity, Oral (Category 3), H301
    Acute toxicity, Inhalation (Category 3), H331
    Skin irritation (Category 2), H315
    Eye irritation (Category 2), H319
    Specific target organ toxicity - single exposure (Category 3), H335
    Acute aquatic toxicity (Category 1), H400
    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)
    Toxic if swallowed.
    Causes skin irritation.
    Causes serious eye irritation.
    Toxic if inhaled.
    May cause respiratory irritation.
    Very toxic to aquatic life.
    Precautionary statement(s)
    Avoid breathing dust.
    Avoid release to the environment.
    P301 + P310        IF SWALLOWED: Immediately call a POISON CENTER or doctor/    
    physician.
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    Call a POISON CENTER or doctor/ physician.
    Supplemental Hazard        none    
    Statements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Chemical characterization : Isotopically labeled
    Synonyms        : 1,4-Benzoquinone-d4    
    Formula        : C6D4O2    
    Molecular Weight        : 112,12 g/mol    
    CAS-No.        : 2237-14-1    
    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
    Carbon oxides
  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.
    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 N99 (US) or type P2 (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: 113 - 115 °C - lit.    
    point
    f) Initial boiling point and no data available
    boiling range
    g) Flash point        77,00 °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        0,1 hPa at 25,00 °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: 0,200
    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
    Reacts violently with:, 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
    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
    May cause respiratory irritation.
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Additional Information
    RTECS: Not available
    burning sensation, Cough, wheezing, laryngitis, Shortness of breath, Headache, Nausea, Vomiting,
    prolonged or repeated exposure can cause:, Damage to the eyes.

SECTION 12: Ecological information
  Toxicity
    Toxicity to fish        LC50 - Oncorhynchus mykiss (rainbow trout) - 0,04 - 0,125 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
    Very 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: 2587        IMDG: 2587        IATA: 2587    
  UN proper shipping name
    ADR/RID: BENZOQUINONE
    IMDG: BENZOQUINONE
    IATA:        Benzoquinone    
  Transport hazard class(es)
    ADR/RID: 6.1        IMDG: 6.1        IATA: 6.1    
  Packaging group
    ADR/RID: II        IMDG: II        IATA: II    
  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
  Further information
    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


SECTION 16 - ADDITIONAL INFORMATION
N/A

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:27.13

2、   摩尔体积(m3/mol):86.0

3、   等张比容(90.2K):226.2

4、   表面张力(dyne/cm):47.8

5、   介电常数(F/m):无可用

6、   偶极距(D):无可用

7、   极化率(10-24cm3):10.75

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:0

3.氢键受体数量:2

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积34.1

7.重原子数量:8

8.表面电荷:0

9.复杂度:149

10.同位素原子数量:4

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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