2-甲基苄基异氰酸酯 | 56651-58-2

• 物质功能分类: 化学试剂 - 有机试剂 - 氰酸酯/异氰酸酯
• 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: 2-甲基苄基异氰酸酯
• 中文别名: 2-甲基异氰酸苄酯；异氰酸2-甲基苄酯
• 英文名称: 2-methylbenzyl isocyanate
• 英文别名: 1-(isocyanatomethyl)-2-methylbenzene；R-(+)-methylbenzyl isocyanate
• CAS: 56651-58-2
• 化学式: C₉H₉NO
• 分子量: 147.177
• InChiKey: VNHPWTGETWKSLP-UHFFFAOYSA-N

物化性质

• 沸点：
  226 °C(lit.)
• 密度：
  1.059 g/mL at 25 °C(lit.)
• 闪点：
  210 °F
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  29.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S26,S39
• 危险类别码：
  R22
• WGK Germany：
  3
• 海关编码：
  2929109000

SDS

Name:	2-Methylbenzyl isocyanate Material Safety Data Sheet
Synonym:	None
CAS:	56651-58-2

Section 1 - Chemical Product MSDS Name:2-Methylbenzyl isocyanate Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
56651-58-2	2-Methylbenzyl isocyanate	100.0	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.Moisture sensitive.Lachrymator (substance which increases the flow of tears).
Potential Health Effects
Eye:
Causes eye irritation. Lachrymator (substance which increases the flow of tears).
Skin:
Causes skin irritation.
Ingestion:
May cause irritation of the digestive tract.
Inhalation:
Causes respiratory tract irritation.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Antidote: None reported.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use carbon dioxide or dry chemical.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 56651-58-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 65 deg C @ .65mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 210 deg F ( 98.89 deg C)
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: CH3C6H4CH2NCO
Molecular Weight: 147.18

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 56651-58-2 unlisted.
LD50/LC50:
Not available.
Not available.
Carcinogenicity:
2-Methylbenzyl isocyanate - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Other No information available.

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: ISOCYANATES, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2206
Packing Group: III
IMO
Shipping Name: ISOCYANATES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 2206
Packing Group: III
RID/ADR
Shipping Name: ISOCYANATES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 2206
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 56651-58-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 56651-58-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 56651-58-2 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-甲基苄基异氰酸酯 在 4-二甲氨基吡啶 、 苯甲醚 、 三乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 25.0h， 生成 4-[3,3-Diethyl-1-(2-methyl-benzylcarbamoyl)-4-oxo-azetidin-2-yloxy]-benzoic acid
  参考文献：
  名称：

  Orally active .beta.-lactam inhibitors of human leukocyte elastase-1. Activity of 3,3-diethyl-2-azetidinones

  摘要：

  A thorough analysis of the mechanism of inhibition of human leukocyte elastase (HLE) by a monocyclic beta-lactam and the mechanism of beta-lactam hydrolysis led to the preparation of potent and highly stable inhibitors of HLE. This work led to the identification of 4-[(4-carboxyphenyl)-oxy]-3,3-diethyl-1-[[(phenylmethyl)amino]carbonyl]-2-azetidinone (2) as the first orally active inhibitor of human leukocyte elastase (HLE). Analogs of 2 with different substituents on the urea N were synthesized and evaluated for their activity in vitro against HLE as well as in vivo in a hamster lung hemorrhage model. Compounds with a methyl or a methoxy group in the para position of the benzene ring were very potent in both assays. The results are discussed on the basis of the proposed model for the binding of this class of inhibitors to HLE and a possible mechanism of inhibition is presented.

  DOI：

  10.1021/jm00099a003
• 作为产物：
  描述：

  邻甲基苯乙酰氯 在 sodium azide 作用下， 以 氯仿 、 水 、 丙酮 为溶剂， 反应 1.0h， 生成 2-甲基苄基异氰酸酯
  参考文献：
  名称：

  Orally active .beta.-lactam inhibitors of human leukocyte elastase-1. Activity of 3,3-diethyl-2-azetidinones

  摘要：

  A thorough analysis of the mechanism of inhibition of human leukocyte elastase (HLE) by a monocyclic beta-lactam and the mechanism of beta-lactam hydrolysis led to the preparation of potent and highly stable inhibitors of HLE. This work led to the identification of 4-[(4-carboxyphenyl)-oxy]-3,3-diethyl-1-[[(phenylmethyl)amino]carbonyl]-2-azetidinone (2) as the first orally active inhibitor of human leukocyte elastase (HLE). Analogs of 2 with different substituents on the urea N were synthesized and evaluated for their activity in vitro against HLE as well as in vivo in a hamster lung hemorrhage model. Compounds with a methyl or a methoxy group in the para position of the benzene ring were very potent in both assays. The results are discussed on the basis of the proposed model for the binding of this class of inhibitors to HLE and a possible mechanism of inhibition is presented.

  DOI：

  10.1021/jm00099a003
• 作为试剂：
  描述：

  2,4-二甲基-3-噻吩羧酸 、 ethyl 2-hydroxy-3-(1H-pyrazol-1-yl)propanoate 在 叠氮磷酸二苯酯 、 N,N-二异丙基乙胺 、 2-甲基苄基异氰酸酯 作用下， 以 甲苯 为溶剂， 反应 6.0h， 以9%的产率得到ethyl 2-{[(2,4-dimethylthiophen-3-yl)carbamoyl]oxy}-3-(1H-pyrazol-1-yl)propanoate
  参考文献：
  名称：

  [EN] SELECTIVE INHIBITORS OF NLRP3 INFLAMMASOME
  [FR] INHIBITEURS SÉLECTIFS DE L'INFLAMMASOME NLRP3

  摘要：

  本公开涉及式(I)化合物：(I)；及其药用可接受盐、药物组合物、使用方法和制备方法。所公开的化合物可用于通过抑制炎症小体来抑制IL-1家族细胞因子的成熟，并可用于治疗炎症小体活性涉及的疾病，如自炎性和自身免疫疾病以及癌症。

  公开号：

  WO2019025467A1

文献信息

• 3-aryl--3-methyl-quinoline-2, 4-diones, preparation method thereof, and pharmaceutical composition containing the same
  申请人：Seong Churlmin

  公开号：US20060084676A1

  公开（公告）日：2006-04-20

  The present invention relates to compounds of 3-aryl-3-methyl-quinoline-2,4-diones acting as a 5HT6 receptor antagonist, a preparation method thereof, and a pharmaceutical composition containing the same for treatment of the central nervous system disorders. The compounds of 3-aryl-3-methyl-quinoline-2,4-diones according to the present invention may be valuably used for treatment of a 5HT6 receptor relating disorders because of its excellent binding affinity for the 5HT6 receptor and excellent selectivity for the 5HT6 receptor over other receptors.

  本发明涉及作为5HT6受体拮抗剂的3-芳基-3-甲基喹啉-2,4-二酮化合物，其制备方法以及含有该化合物的用于治疗中枢神经系统疾病的药物组合物。根据本发明的3-芳基-3-甲基喹啉-2,4-二酮化合物可用于治疗与5HT6受体相关的疾病，因为其对5HT6受体具有优异的结合亲和力，并且对5HT6受体具有优异的选择性，而且相对于其他受体具有优异的选择性。
• Novel piperazine derivatives
  申请人：——

  公开号：US20020143020A1

  公开（公告）日：2002-10-03

  The present invention is a chemical compound of formula (I) 1 or a pharmaceutically acceptable salts, solvates and esters thereof, wherein R 1 to R 4 , A 1 , A 2 m and n are as described in the specification.

  本发明是一种具有公式(I)的化学化合物 1 或其药物可接受的盐、溶剂化物和酯，其中R 1 至R 4 ，A 1 ，A 2 ，m和n如说明书中所述。
• [EN] INHIBITORS OF 11ß -HYDROXYSTEROID DEHYDROGENASE TYPE 1<br/>[FR] INHIBITEURS DE LA 11?-HYDROXYSTÉROÏDE DÉSHYDROGÉNASE DE TYPE 1
  申请人：VITAE PHARMACEUTICALS INC

  公开号：WO2009108332A1

  公开（公告）日：2009-09-03

  This invention relates to novel compounds of the Formulae I or II and pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof which are useful for the therapeutic treatment of diseases associated with the modulation or inhibition of 11 β-HSD l in mammals.Formula (I).

  这项发明涉及到式I或II的新化合物及其药用盐，以及与之相关的药物组合物，用于治疗与哺乳动物中11β-HSD l的调节或抑制相关的疾病。Formula (I)。
• ARYL FLUOROETHYL UREAS ACTING AS ALPHA 2 ADRENERGIC AGENTS
  申请人：Chow Ken

  公开号：US20080194650A1

  公开（公告）日：2008-08-14

  The invention provides well-defined aryl fluoroethyl ureas that are useful as selective alpha 2 adrenergic agonists. As such, the compounds described herein are useful in treating a wide variety of disorders associated with modulation of alpha 2 adrenergic receptors.

  本发明提供明确定义的芳基氟代乙基脲，用作选择性的α2肾上腺素能激动剂。因此，所述化合物可用于治疗与α2肾上腺素能受体调节相关的一系列疾病。
• Therapy
  申请人：——

  公开号：US20030225111A1

  公开（公告）日：2003-12-04

  The invention concerns the use of a quinazoline derivative of Formula (I) wherein Q 1 includes a quinazoline ring optionally substituted with a group such as halogeno, trifluoromethyl and cyano, or a group of the formula: Q 3 —X 1 — wherein X 1 includes a direct bond and O and Q 3 includes aryl, aryl-(1-6C)alkyl, heterocyclyl and heterocyclyl-(1-6C)alkyl; each of R 2 and R 3 is hydrogen or (1-6C)alkyl; Z includes O, S and NH; and Q 2 includes aryl and aryl-(1-3C)alkyl or a pharmaceutically-acceptable salt thereof, in the manufacture of a medicament for use in the production of an antiangiogenic and/or vascular permeability reducing effect in a warm-blooded animal such as a human. 1

  该发明涉及使用式（I）的喹唑啉衍生物，其中Q1包括一个喹唑啉环，可选地取代为卤、三氟甲基和氰等基团，或者具有式Q3-X1-的基团，其中X1包括直接键和O，Q3包括芳基、芳基-(1-6C)烷基、杂环基和杂环基-(1-6C)烷基；R2和R3中的每一个是氢或(1-6C)烷基；Z包括O、S和NH；Q2包括芳基和芳基-(1-3C)烷基或其药用可接受盐，在制备药物时用于在温血动物（如人类）中产生抗血管生成和/或降低血管通透性的效果。