1-(4-chlorophenyl)cyclobutane-1-carbonitrile

• ChemBase编号: 149982
• 分子式: C11H10ClN
• 平均质量: 191.6568
• 单一同位素质量: 191.05017701
• SMILES: c1cc(ccc1C1(CCC1)C#N)Cl
• Canonical SMILES: N#CC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2
• InChIKey: XQONXPWVIZZJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)cyclobutane-1-carbonitrile
• IUPAC传统名: 1-(4-chlorophenyl)cyclobutane-1-carbonitrile
• 别名: 1-(4-氯苯基)-1-氰基环丁烷; 1-(4-氯苯基)-1-环丁烷腈; 1-(4-Chlorophenyl)cyclobutanecarbonitrile; 1-(p-Chlorophenyl)cyclobutanecarbonitrile; NSC 154613; 1-(4-Chlorophenyl)cyclobutane Carbonitrile; 1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile; 1-(4-Chlorophenyl)-1-cyanocyclobutane

登记号

• CAS号: 28049-61-8
• EC号: 248-799-7
• MDL号: MFCD00065239
• PubChem SID: 24849843; 162244144
• PubChem CID: 98621

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.352831
• LogD (pH = 7.4): 3.352831
• Log P: 3.352831
• 摩尔折射率: 53.024 cm^3
• 极化性: 20.50343 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Colourless Oil
• 沸点: 168-169°C/20mmHg.; 295 °C(lit.); 295°C
• 闪点: >110°C(230°F); 110 °C; 230 °F
• 密度: 1.137; 1.137 g/mL at 25 °C(lit.)
• 折射率: 1.548; n20/D 1.548(lit.)

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN3276
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 20/21/22; 20/21/22-36/38
• 安全公开号: 36; 9-26-36/37
• TSCA收录: 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332; H331-H302-H312-H315-H319
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 97%; 97+%
• 线性分子式: ClC6H4C4H6CN

详细说明

Sigma Aldrich - 160008

包装
25 g in glass bottle

Toronto Research Chemicals - C379510

An intermediate in the preparation of Sibutramine and respective metabolites

参考文献

• Radhakrishna, T., et al.: J. Pharm. Biomed. Anal., 22, 627 (2000)
• Taubmann, C., et al.: Macromol. Biosci., 5, 603 (2000)