4-(4-pentylphenyl)benzonitrile

• ChemBase编号: 77110
• 分子式: C18H19N
• 平均质量: 249.35016
• 单一同位素质量: 249.15174961
• SMILES: N#Cc1ccc(cc1)c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C18H19N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h6-13H,2-5H2,1H3
• InChIKey: HHPCNRKYVYWYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-pentylphenyl)benzonitrile
• IUPAC传统名: 4-cyano-4'-pentylbiphenyl
• 别名: 4-氰基-4'-戊基联苯; 4′-正戊基-[1,1′-联二苯]-4-腈; 4'-Amyl-4-biphenylcarbonitrile; 4'-Pentyl-4-biphenylcarbonitrile; 4-Amyl-4'-cyanobiphenyl; 4-Cyano-4'-pentylbiphenyl; 4'-n-Pentyl-4-biphenylcarbonitrile; 4-(4-n-Pentylphenyl)benzonitrile; 4-Cyano-4'-n-pentylbiphenyl; 4-Cyano-4-pentylbiphenyl; 4-Pentyl-4-cyanobiphenyl; 5CB; 4′-Pentyl-4-biphenylcarbonitrile; 4-Pentyl-[1,1'-biphenyl]-4'-carbonitrile

登记号

• CAS号: 40817-08-1
• EC号: 255-093-2
• MDL号: MFCD00036350
• PubChem SID: 24859381; 162041984
• PubChem CID: 92319
• Chemspider ID: 83347
• 维基百科标题: 4-Cyano-4'-pentylbiphenyl

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.7682633
• LogD (pH = 7.4): 5.7682633
• Log P: 5.7682633
• 摩尔折射率: 80.361 cm^3
• 极化性: 32.411716 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Colorless if isotropic or cloudy white if nematic; liquid crystal (nematic)
• 熔点: 22-23°C
• 沸点: 140-150 °C/0.5 mmHg(lit.); 212-215°C/3mm
• 闪点: >110°C(230°F); 113 °C; 235.4 °F
• 密度: 1.008; 1.008 g/mL at 25 °C(lit.)
• 折射率: 1.5330; n20/D 1.532(lit.)

安全信息

• 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: 20/21/22-36/37/38
• 安全公开号: 23-26-28-36; 9-26-36/37-60
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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: 98%; 99%
• 线性分子式: CH3(CH2)4C6H4C6H4CN

详细说明

Sigma Aldrich - 328510

包装
1 g in glass bottle