CAS: 6809-91-2; 1-Cyanobenzocyclobutene

该化合物是有机化合物,其独特结构将苯环与环丁球和碳三联功能组相结合,这种化合物一般呈现出无色的黄色外观,由于苯环的存在而闻名其芳香特性,一般在水中无法溶解,但可能溶解于乙醇和丙酮等有机溶剂中,碳三联组有助于其再活动,使其成为各种化学反应,包括核生殖器添加物和循环添加物的潜在候选物.此外,1-苯环丁碳三联苯可展示出有趣的电子特性,可在材料科学和有机合成中加以利用,其稳定性和再活性可因环境条件(如温度和催化剂的存在)而变化.

英文名称1-Cyanobenzocyclobutene
中文名称1-氰基苯并环丁烯
IUPAC名称bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
其它别名Bicyclo[4.2.0]Octa-1,3,5-Triene-7-Carbonitrile; 1-Benzocyclobutenecarbonitrile; Bicyclo[4.2.0]Octa-1(6),2,4-Triene-7-Carbonitrile; 1-Cyanobenzocyclobutene; 1-Cnbcb 1-Cyanobenzocyclobutene; Bicyclo[4.2.0]Octa-1,3,5,7-Tetraene-7-Carbonitrile; Bicycl[4.2.0]Octa-1,3,5-Triene-7-Carbonitrile
CAS编号6809-91-2
MFCD编号:MFCD00001350
EINECS号:623-535-7
分子式:C9H5N
分子量:129.16
产品CID: 1668222
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
产品信息参考;
InChIKey: FJIDKRPZJBUHME-UHFFFAOYNA-N
InChI=1/C9H7N/c10-6-8-5-7-3-1-2-4-9(7)8/h1-4,8H,5H2…
计算化学: 氢键受体数1.0氢键供体数0可旋转键数0

物理性质

沸点259.5°C at 760 mmHg
闪点101.7°C
密度1.055 g/mL at 25 °C (文献)
PSA:23.79
LogP:2.06418
折射率n 20/D 1.5479(文献)
蒸汽压0.0129 mmHg at 25 °C
外观形态液体
储存条件Store at room temperature
产品应用该化合物用于R-CYANO-或R-KETO替代 O-QUINODIME乙烷的前体.

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
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.
防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
危险品标志Xn
安全声明26-37/39
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

1-bromobenz°Cyclobutene sodium cyanide (3aS,4R,9aR)-1,3-Dioxo-2-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole-4-carbonitrile (3aS,4S,9aR)-1,3-Dioxo-2-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole-4-carbonitrile (Benz°Cyclobutenyl)methylamine benz°Cyclobutene-1-carboxaldehyde

合成工艺路线路线简述

邻氯苯乙酸乙酯置于吡啶,Lithium Aluminium Tetrahydride,氯化亚砜,氨体系中,用乙醚,乙醇作为反应溶剂,化学反应生成 1-氰基苯并环丁烯
参考文献:Homocyclic Ring Closures Via Benzyne Intermediates. A New Synthesis Of 1-Substituted Benzocyclobutenes1
标题:Homocyclic Ring Closures Via Benzyne Intermediates. A New Synthesis Of 1-Substituted Benzocyclobutenes1
摘要:
DOI:10.1021/jo01058A019

海关参考信息

2902600000-乙苯
2902700000-异丙基苯
2926909090-其他腈基化合物
💡 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-9476071-B2
优先权日:2013-02-28
标题 :Process for the enzymatic synthesis of (7S)-3,4-dimethoxybicyclo[4.2.0]OCTA-1,3,5-triene-7-carboxylic acid and application in the synthesis of ivabradine and salts thereof
发明人：PEDRAGOSA-MOREAU SANDRINE; LEFOULON FRANÃ‡OIS
权利人:SERVIER LAB
摘要:Process for the enzymatic synthesis of the compound of formula (I): n ncomprising enantioselective enzymatic hydrolysis of the nitrile of formula (IV):n n nusing the nitrilase of Rhodococcus rhodochrous of EMBL accession number EF467367.1, and the application of such a process in the synthesis of ivabradine and addition salts thereof with a pharmaceutically acceptable acid.

专利号:US-7365197-B2
优先权日:2000-12-29
标题 :Method for the regioselective preparation of substituted benzo[g]quinoline-3-carbonitriles and benzo[g]quinazolines
发明人：BERGER DAN MAARTEN; BIRNBERG GARY HAROLD; WANG YANONG
权利人:WYETH CORP
摘要:This invention relates to a method for the regioselective synthesis of 4,6,7,8-substituted benzo[g]quinoline-3-carbonitriles and 4,6,7,8-substituted benzo[g]quinazolines as well as intermediates thereof. The compounds derived from this invention are useful for the treatment of a variety of diseases that are a result of deregulation of these PTK's, and more specifically, are anti-cancer agents and are useful for the treatment of cancer in mammals. In addition, the compounds derived from this invention are useful for the treatment of polycystic kidney disease in mammals.

专利号:US-2014242644-A1
优先权日:2013-02-28
标题:Process for the enzymatic synthesis of (7s)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid and application in the synthesis of ivabradine and salts thereof

专利号:CA-2843985-C
优先权日:2013-02-28
标题:Enzymatic synthesis method for (7s) 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene 7-carboxylic acid and use for the synthesis of ivabradine and its salts

专利号:CA-2843985-A1
优先权日:2013-02-28
标题 :Enzymatic synthesis method for (7s) 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene 7-carboxylic acid and use for the synthesis of ivabradine and its salts

专利号:JP-2014168461-A
优先权日:2013-02-28
标题:(7S) -3,4-Dimethoxybicyclo [4.2.0] enzymatic synthesis method of octa-1,3,5-triene-7-carboxylic acid and application in the synthesis of ivabradine and its salts