CAS: 40465-45-0; 4-Cyanophenylisocyanate

该化合物是一种有机化合物,其特征是存在一个双子苯基组和一个异氰化物功能组,其分子结构特征是,在准方位上有一个以西诺组替代的苯基环和一个附于苯环上的异氰化物组(-N=C=O),该化合物一般是无色的,可视温度和纯度而定,不染色黄色液体或固态,以其反应性为名,特别是在通过酒精和氨反应形成聚氨酯和其他衍生物时.4-氰化物异丙酸盐被用于各种用途,包括合成药物,农用化学品和聚合材料.由于异氰酸盐组的存在,该化合物可能是危险的,需要小心处理以避免接触,因为它可能会对皮肤,眼睛和呼吸系统造成刺激.适当的安全措施,包括使用个人防护设备,在与该化合物合作时至关重要.

英文名称4-Cyanophenylisocyanate
中文名称对氰基苯异氰酸酯
IUPAC名称4-isocyanatobenzonitrile
其它别名4-Is°Cyanatobenzonitrile
CAS编号40465-45-0
MFCD编号:MFCD00037038
EINECS号:254-934-0
FDA UNII编号:GOU22OT3BX
分子式:C8H4N2O
分子量:144.133
产品CID: 1417958
产品分类有机原料→分子砌块→芳环类化合物→苯类化合物

相似结构搜索
InChIKey: TVSXDZNUTPLDKY-UHFFFAOYSA-N
InChI=1S/C8H4N2O/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H…
计算化学: 氢键受体数3.0氢键供体数0.0可旋转键数1.0

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-P270-P271-P280-P302+P352-P304+P340-P330-P362-P405-P501
危险等级6.1
UN编号2811.0
危险品标志Xn,Xi
包装等级Ⅲ
安全声明26-36/37/39
危险类别码20/21/22-36/37/38
WGK Germany3

欧盟法规

ECHA物质ECHA物质C&L通报REACH预注册

上下游产品

合成工艺路线路线简述

合成目标产物 4-Cyanophenyl Isocyanate 主要起始原料 4-Aminobenzonitrile
(文献来源)合成步骤主要原料 4-Aminobenzonitrile

4'-溴乙酰苯胺置于bis(Dibenzylideneacetone)-Palladium(0) 盐酸,碳酸氢钠体系中,用乙醇,二氯甲烷,N,N-二甲基甲酰胺作为反应溶剂,化学反应生成 4-氰基苯异氰酸酯
参考文献:Tandem Optimization Of Target Activity And Elimination Of Mutagenic Potential In A Potent Series Of N-Aryl Bicyclic Hydantoin-Based Selective Androgen Receptor Modulators
标题:Tandem Optimization Of Target Activity And Elimination Of Mutagenic Potential In A Potent Series Of N-Aryl Bicyclic Hydantoin-Based Selective Androgen Receptor Modulators
摘要:Pharmacokinctic Studies In Cynomolgus Monkeys With A Novel Prototype Selective Androgen Receptor Modulator Revealed Trace Amounts Of An Aniline Fragment Released Through Hydrolytic Metabolism. This Aniline Fragment Was Determined To Be Mutagenic In An Ames Assay. Subsequent Concurrent Optimization For Target Activity And Avoidance Of Mutagenicity Led To The Identification Of A Pharmacologically Superior Clinical Candidate Without Mutagenic Potential. (C) 2007 Elsevier Ltd. All Rights Reserved.
DOI:10.1016/j.Bmcl.2007.01.076

海关参考信息

2902300000-甲苯
2912110000-甲醛
2929109000-其他异氰酸酯
2926909090-其他腈基化合物
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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-2005192265-A1
优先权日:2003-03-20
标题:Cycloalkyl, lactam, lactone and related compounds, pharmaceutical compositions comprising same, and methods for inhibiting beta-amyloid peptide release and/or its synthesis by use of such compounds
发明人：THOMPSON RICHARD C; WILKIE STEPHEN; STACK DOUGLAS R; VANMETER ELDON E; SHI QING; BRITTON THOMAS C; AUDIA JAMES E; REEL JON K; MABRY THOMAS E; DRESSMAN BRUCE A; CWI CYNTHIA L; HENRY STEVEN S; MCDANIEL STACEY L; STUCKY RUSSELL D; PORTER WARREN J
摘要:Disclosed are compounds which inhibit Î²-amyloid peptide release and/or its synthesis, and, accordingly, have utility in treating Alzheimer's disease. Also disclosed are pharmaceutical compositions that include a compound which inhibits Î²-amyloid peptide release and/or its synthesis as well as methods for treating Alzheimer's disease both prophylactically and therapeutically with such pharmaceutical compositions.

专利号:US-6906056-B2
优先权日:1998-06-22
标题:Cycloalkyl, lactam, lactone and related compounds, pharmaceutical compositions comprising same, and methods for inhibiting Î²-amyloid peptide release and/or its synthesis by use of such compounds
发明人：THOMPSON RICHARD C; WILKIE STEPHEN; STACK DOUGLAS R; VANMETER ELDON E; SHI QING; BRITTON THOMAS C; AUDIA JAMES E; REEL JON K; MABRY THOMAS E; DRESSMAN BRUCE A; CWI CYNTHIA L; HENRY STEVEN S; MCDANIEL STACEY L; STUCKY RUSSELL D; PORTER WARREN J
权利人:LILLY CO ELI
摘要:Disclosed are compounds which inhibit Î²-amyloid peptide release and/or its synthesis, and, accordingly, have utility in treating Alzheimer's disease. Also disclosed are pharmaceutical compositions that include a compound which inhibits Î²-amyloid peptide release and/or its synthesis as well as methods for treating Alzheimer's disease both prophylactically and therapeutically with such pharmaceutical compositions.

专利号:US-2004106598-A1
优先权日:1998-06-22
标题:Cycloalkyl, lactam, lactone and related compounds, pharmaceutical compositions comprising same, and methods for inhibiting Beta-amyloid peptide release and/or its synthesis by use of such compounds

专利号:US-2005192269-A1
优先权日:1998-06-22
标题:Cycloalkyl, lactam, lactone and related compounds, pharmaceutical compositions comprising same, and methods for inhibiting beta-amyloid peptide release and/or its synthesis by use of such compounds

专利号:US-2005267150-A1
优先权日:1998-06-22
标题:Cycloalkyl, lactam, lactone and related compounds, pharmaceutical compositions comprising same, and methods for inhibiting beta-amyloid peptide release and/or its synthesis by use of such compounds

专利号:US-6569851-B1
优先权日:1998-06-22
标题 :Cycloalkyl, lactam, lactone and related compounds, pharmaceutical compositions comprising same, and methods for inhibiting Î²-amyloid peptide release and/or its synthesis by use of such compounds