Alpha 4-甲代亚苯基二异氰酸 | 99741-73-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: Alpha 4-甲代亚苯基二异氰酸
• 中文别名: Alpha4-甲代亚苯基二异氰酸；Α4-甲代亚苯基二异氰酸98
• 英文名称: 1-isocyanate-4-(isocyanatomethyl)benzene
• 英文别名: 4-isocyanato-benzyl isocyanate；4.α-Diisocyanato-toluol；4-Isocyanato-benzylisocyanat；p-tolylene diisocyanate；Tolylendiisocyanat；1-Isocyanato-4-(isocyanatomethyl)benzene
• CAS: 99741-73-8
• 化学式: C₉H₆N₂O₂
• mdl: MFCD01863590
• 分子量: 174.159
• InChiKey: XEOANEVNYYOZOX-UHFFFAOYSA-N

物化性质

• 沸点：
  152 °C19 mm Hg(lit.)
• 密度：
  1.218 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F
• 稳定性/保质期：
  如果按照规格进行使用和储存，则不会发生分解，没有已知的危险反应。请避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  58.9
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  T+
• 海关编码：
  2929109000
• 危险品运输编号：
  UN 2078 6.1/PG 2
• 储存条件：
  请将贮藏器密封保存，并存放在阴凉、干燥处。同时，确保工作环境具有良好的通风或排气设施。

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
: Tolylene-α,4-diisocyanate
Product name
CAS-No. : 99741-73-8

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Acute toxicity, Inhalation (Category 2)
Skin irritation (Category 2)
Eye irritation (Category 2)
Skin sensitization (Category 1)
Carcinogenicity (Category 2)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Very toxic by inhalation. Irritating to eyes, respiratory system and skin. May cause sensitization by
inhalation and skin contact. Harmful to aquatic organisms, may cause long-term adverse effects in the
aquatic environment. Limited evidence of a carcinogenic effect.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
Causes skin irritation.
May cause an allergic skin reaction.
Causes serious eye irritation.
Fatal if inhaled.
May cause respiratory irritation.
Suspected of causing cancer.
Precautionary statement(s)
Do not breathe dust/ fume/ gas/ mist/ vapours/ spray.
Wear protective gloves.
Wear respiratory 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.
Immediately 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)
R26 Very toxic by inhalation.
R36/37/38 Irritating to eyes, respiratory system and skin.
R42/43 May cause sensitization by inhalation and skin contact.
R52/53 Harmful to aquatic organisms, may cause long-term adverse effects in
the aquatic environment.
R40 Limited evidence of a carcinogenic effect.
S-phrase(s)
S23 Do not breathe vapour.
S36/37 Wear suitable protective clothing and gloves.
S45 In case of accident or if you feel unwell, seek medical advice immediately
(show the label where possible).
S61 Avoid release to the environment. Refer to special instructions/ Safety
data sheets.
Other hazards
Lachrymator.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C9H6N2O2
Molecular Weight : 174,16 g/mol
Component Concentration
Tolylene-α ,4-diisocyanate
CAS-No. 99741-73-8 -

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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
burning sensation, Cough, wheezing, laryngitis, Shortness of breath, Headache, Nausea, Vomiting, spasm,
inflammation and edema of the larynx, spasm, inflammation and edema of the bronchi, pneumonitis,
pulmonary edema
Indication of any immediate medical attention and special treatment needed
no data available

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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

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Wear respiratory protection. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Evacuate
personnel to safe areas.
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
Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
Normal measures for preventive fire protection.
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: 2 - 8 °C
Specific end uses
no data available

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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 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).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: clear, liquid
Colour: colourless
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 20 °C
point
f) Initial boiling point and 152 °C at 25 hPa
boiling range
g) Flash point 110 °C - closed cup
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower Lower explosion limit: 9 %(V)
flammability or
explosive limits
k) Vapour pressure 0,04 hPa at 25 °C
l) Vapour density 6,01 - (Air = 1.0)
m) Relative density 1,226 g/cm31,218 g/cm3
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Autoignition 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

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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.
Incompatible materials
Strong oxidizing agentsAlcohols, Strong bases, Amines, acids, Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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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 skin reaction.
Germ cell mutagenicity
no data available
Carcinogenicity
Limited evidence of carcinogenicity in animal studies
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 May be fatal if inhaled. Causes respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be 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, spasm,
inflammation and edema of the larynx, spasm, inflammation and edema of the bronchi, pneumonitis,
pulmonary edema
Additional Information
RTECS: Not available

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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
Harmful to aquatic life.

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
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.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: 2078 IMDG: 2078 IATA: 2078
UN proper shipping name
ADR/RID: TOLUENE DIISOCYANATE
IMDG: TOLUENE DIISOCYANATE
IATA: Toluene diisocyanate
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: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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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

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N-乙酰-L-半胱氨酸 、 Alpha 4-甲代亚苯基二异氰酸 在 碳酸氢钠 作用下， 以 四氢呋喃 为溶剂， 反应 0.25h， 以13%的产率得到2-acetylamino-3-{4-[(2-acetylamino-2-carboxyethylsulfanylcarbonylamino)methyl]phenylcarbamoylsulfanyl}propionic acid
  参考文献：
  名称：

  作为一种新型的谷胱甘肽还原酶抑制剂，2-乙酰氨基-3- [4-（2-乙酰氨基-2-羧乙基硫烷基羰氨基）-苯基氨基甲酰基硫烷基]丙酸及其衍生物。

  摘要：

  谷胱甘肽还原酶（GR）催化氧化型谷胱甘肽还原为还原型谷胱甘肽。该酶是开发抗疟药，降低疟疾抗药性的药物和抗癌药的有吸引力的靶标。另外，出于各种目的，抑制酶已被用作研究中的工具。在本文中，我们提出了作为不可逆的GR抑制剂的2-乙酰氨基-3- [4-（2-乙酰氨基-2-羧乙基硫烷基羰基氨基）苯基脲基羰基硫烷基]丙酸及其衍生物的合理设计。该系列最有效的衍生物2-乙酰氨基-3- [4-（2-乙酰氨基-2-羧乙基硫烷基羰基氨基）苯基氨基甲硫基]丙酸的K（i）和k（无效）值为88μM和0.1分钟（-1）。尽管抑制剂的K（i）值在微摩尔范围内，它比N，N-双（2-氯乙基）-N-亚硝基脲更有效，后者是目前最常用的不可逆GR抑制剂，据报道IC（50）值为646 microM。抑制剂的其他吸引人的特征包括通过一步合成即可获得，并且在有机和水溶液中均具有良好的溶解性。

  DOI：

  10.1021/jm050030i
• 作为产物：
  描述：

  4-aminobenzene-bis(phenylcarbamate) 以 二苯醚 为溶剂， 反应 1.0h， 以84%的产率得到Alpha 4-甲代亚苯基二异氰酸
  参考文献：
  名称：

  TWO-STEP AND ONE-POT PROCESSES FOR PREPARATION OF ALIPHATIC DIISOCYANATES

  摘要：

  本发明涉及使用两步（热解）或一锅法过程从脂肪族二胺和二苯基碳酸酯制备脂肪族二异氰酸酯。也可以从多胺和二苯基碳酸酯制备多异氰酸酯。本合成过程在整个过程中不使用光气或高毒性试剂和氯溶剂。

  公开号：

  US20170015621A1

文献信息

• METHOD FOR PREPARING A COMPOUND COMPRISING AT LEAST ONE BETA-HYDROXY-URETHANE UNIT AND/OR AT LEAST ONE UPSILON-HYDROXY-URETHANE UNIT
  申请人：Soules Aurélien

  公开号：US20140378648A1

  公开（公告）日：2014-12-25

  The invention relates to a method for preparing a compound comprising at least one β-hydroxy-urethane unit and/or at least one γ-hydroxy-urethane unit, consisting in reacting a compound (A) comprising at least one cyclocarbonate reactive unit with a compound (B) comprising at least one amino reactive unit (—NH2) in the presence of a catalyst. The invention also relates to the use of a catalyst comprising at least one organometallic complex and a co-catalyst chosen from the group of Lewis bases and/or tetra-alkyl ammonium salts, in order to catalyse the method of the invention. The invention relates to the technical field of preparing urethane derivatives.

  该发明涉及一种制备至少含有一个β-羟基脲基和/或至少含有一个γ-羟基脲基的化合物的方法，包括将至少含有一个环碳酸酯反应单元的化合物（A）与至少含有一个氨基反应单元（—NH2）的化合物（B）在催化剂存在下反应。该发明还涉及使用至少含有一个有机金属配合物和从Lewis碱和/或四烷基铵盐组中选择的共催化剂的催化剂，以催化该发明的方法。该发明涉及制备脲基衍生物的技术领域。
• [EN] BISUREA GELLING AGENTS AND COMPOSITIONS<br/>[FR] AGENTS GÉLIFIANTS DE TYPE BIURÉE ET COMPOSITIONS ASSOCIÉES
  申请人：MILLIKEN & CO

  公开号：WO2013033300A1

  公开（公告）日：2013-03-07

  Bisurea gelling agents that impart a number of unexpected benefits within various gelled formulations and exhibit great versatility in terms of gelling capabilities for many types of solvents are provided. Such gelling agents should include pendant groups, such as sterically hindering alkyl groups attached to polyoxyalkylenated moieties that allow the gelling agent to be compatible with the target liquid system at elevated temperatures, while controlling and/or limiting the network formation and strength during the cooling cycle. The result is that a reliable, hard gel is formed that does not crash out of solution easily and that does not exhibit unwanted cracking or precipitating out within the final formulation. Alternatively, novel gelling agents having two urea groups but that are asymmetrical in configuration have been produced in order to provide the same control in temperature, compatibility, and efficiency. Final gelled formulations, such as antiperspirant sticks and other like consumer items, are provided as well within this invention.

  本文提供了一种Bisurea凝胶剂，它在各种凝胶配方中带来了许多意想不到的好处，并且在凝胶能力方面表现出极大的多样性，适用于许多类型的溶剂。这种凝胶剂应包括挂链基团，例如附加到聚氧烷基化物上的空间阻碍烷基基团，使凝胶剂在升高的温度下与目标液体系统兼容，同时在冷却周期中控制和/或限制网络形成和强度。结果是形成了可靠的坚硬凝胶，不易从溶液中崩解，不会在最终配方中出现不必要的开裂或沉淀。另外，为了提供相同的温度、兼容性和效率控制，还制备了具有两个脲基但配置不对称的新型凝胶剂。本发明还提供了最终的凝胶配方，例如止汗膏和其他类似的消费品。
• CATALYSTS FOR THE SYNTHESIS OF OXAZOLIDINONE COMPOUNDS
  申请人：Covestro Deutschland AG

  公开号：US20170088659A1

  公开（公告）日：2017-03-30

  The present invention relates to a method for the production of oxazolidinone compounds with low colour intensity, comprising the step of reacting an isocyanate compound with an epoxide compound in the presence of a catalyst which is free of halide anions. The invention further relates to a method for the production of oligooxazolidinone and/or polyoxazolidinone compounds, comprising the step of reacting a polyisocyanate compound with a polyepoxide compound in the presence of said catalyst. The invention further relates to oligooxazolidinone and/or polyoxazolidinone compounds with low colour intensity, obtainable by a method according to the invention.

  本发明涉及一种生产低颜色强度的噁唑烷酮化合物的方法，包括在无卤化物阴离子的催化剂存在下，将异氰酸酯化合物与环氧化合物反应的步骤。该发明还涉及一种生产寡噁唑烷酮和/或聚噁唑烷酮化合物的方法，包括在所述催化剂存在下，将聚异氰酸酯化合物与聚环氧化合物反应的步骤。该发明还涉及通过本发明方法获得的低颜色强度的寡噁唑烷酮和/或聚噁唑烷酮化合物。
• Methods and Systems for Making Thiol Compounds from Terminal Olefinic Compounds
  申请人：Upshaw Thomas A.

  公开号：US20090264669A1

  公开（公告）日：2009-10-22

  The application discloses thiol ester molecules and α-hydroxy thiol ester molecules having a thiol group located on one of the final two carbon atoms in a carbon chain or a terminal or α-hydroxyl groups, respectively. The disclosed thiol ester molecules and or α-hydroxyl thiol ester molecules es may be made from unsaturated ester molecules having one or more terminal alkene groups. The disclosed techniques also provide methods for making unsaturated ester molecules having one or more terminal alkene groups by the metathesis of unsaturated esters having one or more internal carbon-carbon double bonds (e.g. natural source oils). The thiol ester molecules or α-hydroxy thiol ester molecule may be used in reactions with isocyanate monomers, epoxide monomer, or material having multiple alkene groups to make sealants, coatings, adhesives, and other products.

  本发明揭示了具有巴豆醇基位于碳链的最后两个碳原子之一或具有末端或α-羟基的巴豆醇酯分子和α-羟基巴豆醇酯分子。所述的巴豆醇酯分子或α-羟基巴豆醇酯分子可以由具有一个或多个末端烯烃基团的不饱和酯分子制备而成。本发明还提供了通过不饱和酯类之间的交换反应（例如天然源油）制备具有一个或多个末端烯烃基团的不饱和酯分子的方法。巴豆醇酯分子或α-羟基巴豆醇酯分子可以与异氰酸酯单体，环氧单体或具有多个烯烃基团的材料反应，制备密封剂，涂料，粘合剂和其他产品。
• Multifunctional carbonates and derivatives
  申请人：——

  公开号：US20020183474A1

  公开（公告）日：2002-12-05

  The present invention provides a more economical method of producing multifunctional carbonate resins. It overcomes the disadvantage of using relatively expensive starting material, such as polyglycidyl ethers, that have traditionally been used. The present invention makes use of readily available and inexpensive multi-isocyanate compounds reacted with organic carbonates that contain pendant hydroxyl groups to produce products that contain two or more carbonate functionalities. One form of the present invention is a method for preparing a carbonate urethane compound by reacting a carbonate containing compound that also contains a reactive hydroxyl group with a compound containing at least two isocyanate groups. The reaction is performed in a solvent and in the presence of a base.

  本发明提供了一种更经济的生产多功能碳酸酯树脂的方法。它克服了传统上使用的相对昂贵的起始材料，如聚环氧乙烷的缺点。本发明利用易得且廉价的多异氰酸酯化合物与含有挂链羟基的有机碳酸酯反应，以生产含有两个或更多碳酸酯官能团的产物。本发明的一种形式是通过将含有反应性羟基的碳酸酯化合物与至少含有两个异氰酸酯基团的化合物反应来制备碳酸酯脲化合物的方法。反应在溶剂中和碱的存在下进行。