苯甲醛-α-d1

苯甲醛-α-d1 基本信息
CAS号 3592-47-0 分子式 C7H6O
分子量 106.12200 精确质量  106.04200
PSA  17.07000 LogP  1.49910

基本信息 展开↓

CAS号:
3592-47-0
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分子式:
C7H6O
分子量:
106.12200
中文名称:
苯甲醛-α-d1
英文名称:
deuterio(phenyl)methanone
中文别名:
苯甲醛-α-d1;
苯甲醛-d1;
苯甲醛-d
英文别名:
deuterio(phenyl)methanone;
Benzaldehyde-|A-d1
精确分子量/精确质量:
106.04200
极性分子表面积/PSA:
17.07000
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:
MFCD00084120
PubChem:
24872335
InChI:
The Key: HUMNYLRZRPPJDN-RAMDWTOOSA-N

物化性质展开↓

沸点:
178ºC
存储条件/存储方法:

密封于阴凉处避光保存

稳定性相关:

避免强氧化剂,强还原剂,强碱
避免光,明火

其它信息:

1.       性状:未确定

2.       密度(g/mL at 25°C1.055

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):-26

5.       沸点(ºC,常压):未确定

6.       沸点(ºC 760mmHg):178-179

7.       折射率(n20/D):1.545

8.       闪点(ºC):62.8

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

合成路线查看所有的合成路线

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  • ~94%

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    苯甲醛-α-d1

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    {PPN}{HCr(CO)5}

  • +

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    氘代甲醇-d

  • +

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    苯甲酰氯

  • ~93%

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    苯甲醛-α-d1

  • +

  • 65650-76-2

    65650-76-2

MSDS 展开↓


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    : Benzaldehyde-α-d1
    Product name
    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.        : 3592-47-0    
  

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 4), H312
    Skin irritation (Category 2), H315
    Respiratory sensitisation (Category 1), H334
    Skin sensitisation (Category 1), H317
    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)
    Harmful if swallowed.
    Harmful in contact with skin.
    Causes skin irritation.
    May cause an allergic skin reaction.
    May cause allergy or asthma symptoms or breathing difficulties if inhaled.
    Precautionary statement(s)
    Avoid breathing vapours.
    Wear protective gloves/ protective clothing.
    P342 + P311        If experiencing respiratory symptoms: 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        : Benz(aldehyde-d)    
    Formula        : C7DH5O    
    Molecular Weight        : 107,13 g/mol    
    CAS-No.        : 3592-47-0    
    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. 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
    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
    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). 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 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.
    Store under inert gas. hygroscopic
  Specific end use(s)
    Apart 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, 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        Melting point/range: -26 °C - lit.    
    point
    f) Initial boiling point and 178 - 179 °C - lit.
    boiling range
    g) Flash point        64,00 °C - closed cup    
    h) Evapouration rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        Upper explosion limit: 8,50 %(V)    
    flammability or        Lower explosion limit: 1,40 %(V)    
    explosive limits
    k) Vapour pressure        5 hPa at 45,00 °C    
    l) Vapour density        no data available    
    m) Relative density        1,055 g/mL at 25 °C1,055 g/cm3 at 25 °C    
    n) Water solubility        no data available    
    o) Partition coefficient: n- log Pow: 1,500
    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.
  Incompatible materials
    Strong oxidizing agents, Strong reducing agents, Strong bases, Alkali metals, Aluminium, Iron, phenols,
    Oxygen
  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 - 1.300 mg/kg
    Remarks: Behavioral:Somnolence (general depressed activity). Behavioral:Coma.
    LD50 Dermal - rabbit - 1.250 mg/kg
  Skin corrosion/irritation
    Skin - rabbit
    Result: Skin irritation - 24,00 h
  Serious eye damage/eye irritation
    Eyes - rabbit
    Result: Mild eye irritation
  Respiratory or skin sensitisation
  Germ cell mutagenicity
  Carcinogenicity
    This product is or contains a component that is not classifiable as to its carcinogenicity based on its IARC,
    ACGIH, NTP, or EPA classification.
    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
  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
    Toxicity to fish        LC50 - Lepomis macrochirus - 1,07 mg/l - 96,0 h    
    LOEC - Pimephales promelas (fathead minnow) - 0,45 mg/l - 7,0 d
    NOEC - Pimephales promelas (fathead minnow) - 0,22 mg/l - 7,0 d
    LC50 - Leuciscus idus (Golden orfe) - 62 mg/l - 48,0 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
    This combustible material may be burned in a chemical incinerator equipped with an afterburner and
    scrubber. Offer surplus and non-recyclable solutions to a licensed disposal company.
  Contaminated packaging
    Dispose of as unused product.

SECTION 14: Transport information
  UN number
    ADR/RID: 1990        IMDG: 1990        IATA: 1990    
  UN proper shipping name
    ADR/RID: BENZALDEHYDE
    IMDG: BENZALDEHYDE
    IATA:        Benzaldehyde    
  Transport hazard class(es)
    ADR/RID: 9        IMDG: 9        IATA: 9    
  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
    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


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:33.00

2、   摩尔体积(m3/mol):101.0

3、   等张比容(90.2K):252.3

4、   表面张力(dyne/cm):38.8

5、   介电常数(F/m):无可用

6、   偶极距(D):无可用

7、   极化率(10-24cm3):13.08

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:1

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积17.1

7.重原子数量:8

8.表面电荷:0

9.复杂度:72.5

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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