异氰酸基甲酸甲酯

异氰酸基甲酸甲酯 基本信息
CAS号 5843-42-5 分子式 C3H3NO3
分子量 101.06100 精确质量  101.01100
PSA  55.73000 LogP  0.08860

基本信息 展开↓

CAS号:
5843-42-5
3D弹球模型:
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分子式:
C3H3NO3
分子量:
101.06100
中文名称:
异氰酸基甲酸甲酯
英文名称:
methyl N-(oxomethylidene)carbamate
中文别名:
异氰酸基甲酸甲酯;
甲基碳化异氰碘酯;
C.I.Azoic Coupling Component 25;
2-Hydroxy-11-H-Benzo-Carbazole-;
3-Carbenyl-P-methoxy-O-Toluidine;
2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide;
2-hydroxy-4'-methoxy-2'-methyl-11H-benzo(a)carbazole-3-carboxanilide;
Sodium 1-undecanesulfonate;
BRN 0176944;
2-methoxydibenzo[b,d]furan-3-amine;
Tritylamine;
1,1,1-triphenylmethanamine;
triphenylmethanaminium;
NSC 1154;
Triphenylmethylamine;
2-Amino-5-bromobenzoic acid;
L-(+)ASPARAGINE HYDRATE;
L-ASPARAGINE HYDRATE;
L-ASPARAGIN MONOHYDRATE;
L-ASPARAGINE H2O;
L-ASPARTIC ACID 4-AMIDE MONOHYDRATE;
l-2-aminosuccinamic acid hydrate;
L-2-AMINOBUTANEDIOIC ACID MONOHYDRATE;
(S)-(+)-ASPARAGINE MONOHYDRATE;
(S)-2-AMINOSUCCINIC ACID 4-AMIDE MONOHYDRATE;
l-asparginemonohydrate;
(S)-(+)-2-Aminosuccinamic acid monohydrate;
L-ASPARAGINE MONO;
N-(2-chloro-4-{[(1E)-(4-chlorophenyl)methylidene]amino}phenyl)-4-{[(1E)-(4-chlorophenyl)methylidene]amino}benzamide;
L(+)-Asparagine monohydrate;
2,9-dimethylisoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)
英文别名:
methyl N-(oxomethylidene)carbamate;
methoxycarbonyl isocyanate;
Carbomethoxy-carbonimid;
carbonisocyanatidic acid methyl ester;
n-(methoxycarbonyl)isocyanate;
methyl carbonisocyanatidoate;
carbonylcarbamic acid methyl ester;
methyl N-carbonylcarbamate;
Carbonyl-carbamidsaeure-methylester;
methylisocyanatoformate
精确分子量/精确质量:
101.01100
极性分子表面积/PSA:
55.73000
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:
MFCD00037079
PubChem:
24871504
InChI:
InChI=1/C3H3NO3/c1-7-3(6)4-2-5/h1H3

物化性质展开↓

密度:
1.251 g/mL at 25ºC(lit.)
沸点:
97ºC(lit.)
闪点:
87 °F
折射率:
n20/D 1.413(lit.)
存储条件/存储方法:

-20°C,密闭

阴凉处避光保存

稳定性相关:

避免强氧化剂,强酸,醇
避免光,明火,高温
 

其它信息:

1.       性状:液体

2.       密度(g/mL at 25°C1.251

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):未确定

5.       沸点(ºC,常压):未确定

6.       沸点(ºC, 760mmHg):97

7.       折射率(n20/D):1.413

8.       闪点(ºC):31

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↓

海关代码:
2929109000
危险类别码:
10-20/21/22-36/37/38-42
安全说明:
16-26-36/37
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:
Xn

合成路线查看所有的合成路线

  • 1118-02-1

    三甲基硅基异氰酸酯

  • +

  • 79-22-1

    氯甲酸甲酯

  • 5843-42-5

    异氰酸基甲酸甲酯

  • 19245-23-9

    methyl N-cyano-N-methoxycarbonylcarbamate

  • 5843-42-5

    异氰酸基甲酸甲酯

  • 79-37-8

    草酰氯

  • +

  • 598-55-0

    氨基甲酸甲酯

  • 5843-42-5

    异氰酸基甲酸甲酯

MSDS 展开↓


Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
  Product identifiers
    Product name        : Methyl isocyanatoformate    
    CAS-No.        : 5843-42-5    
  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 [EU-GHS/CLP]
    Flammable liquids (Category 3)
    Acute toxicity, Inhalation (Category 4)
    Acute toxicity, Dermal (Category 4)
    Acute toxicity, Oral (Category 4)
    Skin irritation (Category 2)
    Eye irritation (Category 2)
    Respiratory sensitization (Category 1)
    Specific target organ toxicity - single exposure (Category 3)
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    Flammable. Harmful by inhalation, in contact with skin and if swallowed. Irritating to eyes, respiratory
    system and skin. May cause sensitization by inhalation.
  Label elements
  Labelling according Regulation (EC) No 1272/2008 [CLP]
    Pictogram
    Signal word        Danger    
    Hazard statement(s)
    H226        Flammable liquid and vapour.    
    H302        Harmful if swallowed.    
    H312        Harmful in contact with skin.    
    H315        Causes skin irritation.    
    H319        Causes serious eye irritation.    
    H332        Harmful if inhaled.    
    H334        May cause allergy or asthma symptoms or breathing difficulties if inhaled.    
    H335        May cause respiratory irritation.    
    Precautionary statement(s)
    P261        Avoid breathing vapours.    
    P280        Wear protective gloves/ protective clothing.    
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    P342 + P311        If experiencing respiratory symptoms: Call a POISON CENTER or doctor/    
    physician.
    Supplemental Hazard        none    
    Statements
  According to European Directive 67/548/EEC as amended.
    Hazard symbol(s)
    R-phrase(s)
    R10        Flammable.    
    R20/21/22        Harmful by inhalation, in contact with skin and if swallowed.    
    R36/37/38        Irritating to eyes, respiratory system and skin.    
    R42        May cause sensitization by inhalation.    
    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        Wear suitable protective clothing and gloves.    
  Other hazards
    Lachrymator.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substances
    Formula        : C3H3NO3    
    Molecular Weight        : 101,06 g/mol    
    Component        Concentration    
  Methyl isocyanatoformate
    CAS-No.        5843-42-5        -    

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
    burning sensation, Cough, wheezing, laryngitis, Shortness of breath, Headache, Nausea, Vomiting
  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, nitrogen oxides (NOx)
  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.
    Recommended storage temperature: -20 °C
    Moisture sensitive.
  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
    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).

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        no data available    
    point
    f) Initial boiling point and 97 °C - lit.
    boiling range
    g) Flash point        31 °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        1,251 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 agentsStrong acids, Alcohols, Strong oxidizing agents
  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
    May cause allergic respiratory reaction.
  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        Harmful if inhaled. Causes respiratory tract irritation.    
  Ingestion        Harmful if swallowed.    
  Skin        Harmful if absorbed through skin. Causes skin irritation.    
  Eyes
    Causes serious eye irritation.
  Signs and Symptoms of Exposure
    burning sensation, Cough, wheezing, laryngitis, Shortness of breath, Headache, Nausea, Vomiting
  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. (Methyl isocyanatoformate)
    IMDG: FLAMMABLE LIQUID, N.O.S. (Methyl isocyanatoformate)
    IATA:        Flammable liquid, n.o.s. (Methyl isocyanatoformate)    
  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
    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
    no data available

Section 16. OTHER INFORMATION
  Further information
    Copyright 2012 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:2929109000

概述:
2929109000. 其他异氰酸酯. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2929109000. other isocyanates. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. 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):1.3

2.氢键供体数量:0

3.氢键受体数量:3

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55.7

7.重原子数量:7

8.表面电荷:0

9.复杂度:113

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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    氨基甲酸甲酯

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    methyl N-cyano-N-methoxycarbonylcarbamate

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    三甲基硅基异氰酸酯

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