对苯二异氰酸酯

对苯二异氰酸酯 基本信息
CAS号 104-49-4 分子式 C8H4N2O2
分子量 160.13000 精确质量  160.02700
PSA  58.86000 LogP  1.62120

基本信息 展开↓

CAS号:
104-49-4
3D弹球模型:
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分子式:
C8H4N2O2
分子量:
160.13000
中文名称:
对苯二异氰酸酯
英文名称:
1,4-Phenylene diisocyanate
中文别名:
对苯二异氰酸酯;
1-丙基哌嗪二氢溴酸;
1,4-苯二异氰酸;
对苯二异酸酯(PPDI);
对亚苯基二异氰酸酯;
1,4-苯二异氰酸酯;
(+)-2-(2-氟-4-联苯基)-丙酸
英文别名:
1,4-Phenylene diisocyanate;
Benzene 1,4-Diisocyanate;
1,4-Phenylene Diisocyanate;
1,4-diisocyanatobenzene
精确分子量/精确质量:
160.02700
极性分子表面积/PSA:
58.86000
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:
MFCD00002025
EINECS:
203-207-6
PubChem:
24855867
InChI:
InChI=1/C8H4N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H

物化性质展开↓

外观与性状:
白色至淡黄色晶体
密度:
1.17g/cm3
熔点:
96-99 °C(lit.)
沸点:
260 °C(lit.)
闪点:
>230 °F
折射率:
1.567
蒸汽压:
0.048mmHg at 25°C
其它信息:

1.      性状:未确定

2.      密度(g/mL,20℃):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):96-99

5.      沸点(ºC,常压):260

6.      沸点(ºC, kPa):未确定

7.      折射率:未确定

8.      闪点(ºC):>110

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):<0.01

12.   饱和蒸气压(kPa, 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(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

安全信息展开↓

海关代码:
2929109000
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R20/21/22;R36/37/38;R42
安全说明:
S22-S26-S36/37
RTECS号:
CZ6150000
安全标志:
S22:不要吸入粉尘。
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:Harmful

合成路线查看所有的合成路线

  • 5466-93-3

    ethyl N-[4-(ethoxycarbonylamino)phenyl]carbamate

  • ~99%

  • 104-49-4

    对苯二异氰酸酯

  • 5433-04-5

    N,N'-p-phenylene-bis-carbamic acid dimethyl ester

  • ~99%

  • 104-49-4

    对苯二异氰酸酯

  • 7647-01-0

    氯化氢

  • +

  • 75-44-5

    光气

  • +

  • 106-50-3

    对苯二胺

  • 104-49-4

    对苯二异氰酸酯

化学图谱

  1. 对苯二异氰酸酯质谱(MS)

  2. 对苯二异氰酸酯红外图谱(IR1)

  3. 对苯二异氰酸酯红外图谱(IR2)

  4. 对苯二异氰酸酯核磁图(13CNMR)

  5. 对苯二异氰酸酯核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CZ6150000
CHEMICAL NAME :
Benzene, 1,4-diisocyanato-
CAS REGISTRY NUMBER :
104-49-4
LAST UPDATED :
199710
DATA ITEMS CITED :
10
MOLECULAR FORMULA :
C8-H4-N2-O2
MOLECULAR WEIGHT :
160.14

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0530176 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
335 mg/m3/4H
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0543429 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
77100 ug/kg/7H/5D-I
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Lungs, Thorax, or Respiration - dyspnea Related to Chronic Data - death
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0530223
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
77100 ug/kg/7H/5D-I
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Lungs, Thorax, or Respiration - dyspnea Related to Chronic Data - death
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0530223
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
77100 ug/kg/7H/5D-I
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Lungs, Thorax, or Respiration - dyspnea Gastrointestinal - changes in structure or function of salivary glands
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0530223
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
77100 ug/kg/7H/5D-I
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Lungs, Thorax, or Respiration - dyspnea Related to Chronic Data - death
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0530223
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
77100 ug/kg/7H/5D-I
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Lungs, Thorax, or Respiration - dyspnea Related to Chronic Data - death
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0530223
毒理学数据:

1、皮肤/眼睛刺激性:标准德来塞实验:兔子皮肤接触,500mgREACTION SEVERITY,强烈反应;

MSDS 展开↓


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : 1,4-Phenylene diisocyanate    
    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.        : 104-49-4    
  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, Inhalation (Category 4), H332
    Acute toxicity, Dermal (Category 4), H312
    Skin irritation (Category 2), H315
    Serious eye damage (Category 1), H318
    Respiratory sensitisation (Category 1), H334
    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
    Xn Harmful        R20/21/22, R42    
    Xi Irritant        R38, R41    
    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)
    H302 + H312 + H332        Harmful if swallowed, in contact with skin or if inhaled    
    H315        Causes skin irritation.    
    H318        Causes serious eye damage.    
    H334        May cause allergy or asthma symptoms or breathing difficulties if inhaled.    
    Precautionary statement(s)
    P261        Avoid breathing dust.    
    P280        Wear protective gloves/ eye protection/ face protection.    
    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
  Other hazards
    Lachrymator.

SECTION 3: Composition/information on ingredients
  Substances
    Formula        : C8H4N2O2    
    Molecular Weight        : 160,13 g/mol    
    CAS-No.        : 104-49-4    
    EC-No.        : 203-207-6    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  p-Phenylene diisocyanate
    CAS-No.        104-49-4        Acute Tox. 4; Skin Irrit. 2; Eye        <= 100 %    
    EC-No.        203-207-6        Dam. 1; Resp. Sens. 1; H302    
    + H312 + H332, H315, H318,
    H334
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  p-Phenylene diisocyanate
    CAS-No.        104-49-4        Xn, R20/21/22 - R38 - R41 - <= 100 %    
    EC-No.        203-207-6        R42    
    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
    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, nitrogen oxides (NOx)
  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
    Use personal protective equipment. 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
    Do not let product enter drains.
  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.
    Air and moisture sensitive. Handle and store under inert gas.
  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, 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
    Do not let product enter drains.

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: 96 - 99 °C - lit.    
    point
    f) Initial boiling point and 260 °C - lit.
    boiling range
    g) Flash point        > 113 °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        < 0,01 hPa at 20 °C    
    l) Vapour density        no data available    
    m) Relative density        no data available    
    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
    Stable under recommended storage conditions.
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    Air
  Incompatible materials
    Strong oxidizing agents, Amines, Strong bases, Strong acids
  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
  Skin corrosion/irritation
    Skin - rabbit
    Result: Severe skin irritation
  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
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Additional Information
    RTECS: CZ6150000
    burning sensation, Cough, wheezing, laryngitis, Shortness of breath, spasm, inflammation and edema of
    the larynx, spasm, inflammation and edema of the bronchi, pneumonitis, pulmonary edema, Material is
    extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and skin.,
    Headache, Nausea, Vomiting

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
    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: -        IMDG: -        IATA: 3335    
  UN proper shipping name
    ADR/RID: Not dangerous goods
    IMDG: Not dangerous goods
    IATA:        Aviation regulated solid, n.o.s.    
  Transport hazard class(es)
    ADR/RID: -        IMDG: -        IATA: 9    
  Packaging group
    ADR/RID: -        IMDG: -        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
    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 Dam.        Serious eye damage    
    H302        Harmful if swallowed.    
    H302 + H312 +        Harmful if swallowed, in contact with skin or if inhaled    
    H332
    H312        Harmful in contact with skin.    
    H315        Causes skin irritation.    
    H318        Causes serious eye damage.    
    H332        Harmful if inhaled.    
    H334        May cause allergy or asthma symptoms or breathing difficulties if inhaled.    
  Full text of R-phrases referred to under sections 2 and 3
    Xn        Harmful    
    R20/21/22        Harmful by inhalation, in contact with skin and if swallowed.    
    R38        Irritating to skin.    
    R41        Risk of serious damage to eyes.    
    R42        May cause sensitisation by inhalation.    
  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: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↓

分子结构数据


1、   摩尔折射率:44.67

2、   摩尔体积(cm3/mol):136.7

3、   等张比容(90.2K):359.2

4、   表面张力(dyne/cm):47.6

5、   介电常数:

6、   偶极距(10-24cm3):

7、   极化率:17.71

计算化学数据


1.疏水参数计算参考值(XlogP):3.5

2.氢键供体数量:0

3.氢键受体数量:4

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58.9

7.重原子数量:12

8.表面电荷:0

9.复杂度:205

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

上下游相关产品

上游产品

更多
  • 5433-04-5

    N,N'-p-phenylene-bis-carbamic acid dimethyl ester

  • 5466-93-3

    ethyl N-[4-(ethoxycarbonylamino)phenyl]carbamate

  • 106-50-3

    对苯二胺

  • 503-38-8

    氯甲酸三氯甲酯

  • 623-26-7

    对苯二腈

下游产品

更多
  • 13907-99-8

    1-(2-fluoroethyl)-3-[4-(2-fluoroethylcarbamoylamino)phenyl]urea

  • 86358-39-6

    methyl N-(4-isocyanatophenyl)carbamate

  • 5466-93-3

    ethyl N-[4-(ethoxycarbonylamino)phenyl]carbamate

  • 5433-04-5

    N,N'-p-phenylene-bis-carbamic acid dimethyl ester

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