CAS: 61924-25-2; 1-(Isocyanatomethyl)-3-Methylbenzene

该化合物是一种有机化合物,其特征是附于3-甲基苯基甲酸酯的异丙氰酸酯功能组(-N=C=O),该化合物一般是无色的黄色液体,具有刺眼的气味;以其反应性而闻名,尤其是通过酒精和胺反应形成聚氨酯和尿素衍生物;异丙酸酯组的存在使该化合物成为有机合成的多种中间体,特别是在生产各种药品,农用化学品和聚合物时. 3-甲基苯基异丙酸酯也因其潜在的健康危害而得到承认;它可能会刺激皮肤,眼睛和呼吸系统,需要在实验室和工业环境中谨慎地处理和采取适当的安全措施;此外,必须指出,该化合物应储存在一个冷,干燥的地方,远离不相容的材料,防止降解或危险反应.

英文名称1-(Isocyanatomethyl)-3-Methylbenzene
中文名称3-甲基苄基异氰酸酯
IUPAC名称1-(isocyanatomethyl)-3-methylbenzene
其它别名3-Methylbenzyl Isocyanate; 3-Methbenzylisocyanate; 3-Methylbenzyl Isocyanate ; 1-(Isocyanatomethyl)-3-Methylbenzene; 3-Methylbenzyl Isocyanate,; Benzene, 1-(Isocyanatomethyl)-3-Methyl-
CAS编号61924-25-2
MFCD编号:MFCD00673059
EINECS号:625-628-8
分子式:C9H9NO
分子量:147.18
产品CID: 1601278
产品分类化学试剂 → 有机试剂 → 氰酸酯/异氰酸酯

相似结构搜索
InChIKey: JCUQBSLBFAVVOS-UHFFFAOYSA-N
InChI=1S/C9H9NO/c1-8-3-2-4-9(5-8)6-10-7-11/h2-5H,6H2,1H3…
计算化学: 氢键受体数2.0氢键供体数0.0可旋转键数2.0

MSDS等安全信息

GHS象形图
GHS符号GHS07;
注释: Exclamation mark
危险类别急性毒性类别4(吸入)
急性毒性类别4(经皮)
急性毒性类别4(经口)
特定目标器官毒性 - 单次接触类别3
皮肤腐蚀/刺激类别2
严重眼刺激类别2
呼吸道致敏类别1
皮肤致敏类别1
严重眼刺激类别2A
警示词Warning(警告)
危险描述H332 |吸入有害.
H312 |皮肤接触有害.
H302 |吞咽有害.
H335 |可能引起呼吸道刺激.
H315 |造成皮肤刺激.
H319 |造成严重眼刺激.
H334 |吸入可能引起过敏或哮喘症状或呼吸困难.
H317 |可能引起皮肤过敏反应.
防范说明P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
UN编号UN 2206 6.1/PG 3
危险品标志Xn
安全声明26-36
危险类别码20/21/22-36/37/38
WGK Germany3

欧盟法规

ECHA物质C&L通报

上下游产品

CAS号32315-10-9 三光气 | CAS号100-81-2 间甲基苄胺 | CAS号621-36-3 间甲苯乙酸 | CAS号13910-79-7 间甲苯乙酰氯

合成工艺路线路线简述

合成目标产物 3-Methylbenzyl Isocyanate 主要起始原料 3-Methylphenylacetic Acid
(文献来源)合成步骤主要原料 3-Methylphenylacetic Acid

3-甲基苯乙酸置于sodium Azide,草酰氯,N,N-二甲基甲酰胺体系中,用二氯甲烷,氯仿,水,丙酮作为反应溶剂,化学反应 1.42H,反应生成 3-甲基苄基异氰酸酯
参考文献:Orally Active .Beta.-Lactam Inhibitors Of Human Leukocyte Elastase-1. Activity Of 3,3-Diethyl-2-Azetidinones
标题: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

海关参考信息

2902300000-甲苯
2912110000-甲醛
2929109000-其他异氰酸酯
💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
详情请参考：📖 海关编码查询和海关进出口税则

专利信息

专利号:US-9833457-B2
优先权日:2008-01-25
标题:Tricyclic compounds as modulators of TNF-Î± synthesis and as PDE4 inhibitors
发明人：MJALLI ADNAN M M; GADDAM BAPU; POLISETTI DHARMA RAO; KOSTURA MATTHEW J; GUZEL MUSTAFA
权利人:VTV THERAPEUTICS LLC
摘要:The present invention relates to chemical compounds of Formula (I) are as herein defined, pharmaceutical compositions, and methods of use in the treatment of conditions or disorders mediated by TNF-Î± or by PDE4, including but not limited to psoriatic arthritis.

专利号:WO-2009094528-A1
优先权日:2008-01-25
标题:TRICYCLIC COMPOUNDS AS MODULATORS OF TNF-Î± SYNTHESIS AND AS PDE4 INHIBITORS

专利号:US-2012172381-A1
优先权日:2008-01-25
标题 :Tricyclic Compounds as Modulators of TNF-alpha Synthesis and as PDE4 Inhibitors

专利号:US-2018071297-A1
优先权日:2008-01-25
标题 :Tricyclic compounds as modulators of tnf-alpha synthesis and as pde4 inhibitors

专利号:US-2011160234-A1
优先权日:2008-01-25
标题 :Tricyclic Compounds as Modulators of TNF-alpha Synthesis and as PDE4 Inhibitors

专利号:US-9393245-B2
优先权日:2008-01-25
标题:Tricyclic compounds as modulators of TNF-alpha synthesis and as PDE4 inhibitors