3-hydroxy-3-phenylpropanenitrile

• ChemBase编号: 85465
• 分子式: C9H9NO
• 平均质量: 147.17386
• 单一同位素质量: 147.06841391
• SMILES: N#CCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CC#N
• InChI: InChI=1S/C9H9NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6H2
• InChIKey: HILDHWAXSORHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-phenylpropanenitrile
• IUPAC传统名: 3-hydroxy-3-phenylpropanenitrile
• 别名: 3-羟基-3-苯基丙腈; 3-Hydroxy-3-phenylpropionitrile; 3-Phenyl-hydracrylonitrile; 3-Phenyl-3-hydroxypropanenitrile; 3-Hydroxy-3-phenylpropionitrile; β-Hydroxy-benzenepropanenitrile; 3-Hydroxy-3-phenylpropionitrile; 3-Hydroxy-3-phenyl-propionitrile

登记号

• CAS号: 17190-29-3
• MDL号: MFCD00544189
• PubChem SID: 162072581; 24879816
• PubChem CID: 86524

理论计算性质

• Acid pKa: 13.839021
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0386081
• LogD (pH = 7.4): 1.0386078
• Log P: 1.0386081
• 摩尔折射率: 42.3074 cm^3
• 极化性: 16.306675 Å^3
• 极化表面积: 44.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Orange Oil
• 沸点: 306-307 °C(lit.)
• 密度: 1.112 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.5420(lit.)

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• 线性分子式: C6H5CH(OH)CH2CN

详细说明

Sigma Aldrich - 559334

包装
1 g in glass bottle
Application
Reactant for:
• Hydrolysis by cyanobacterium nitrilase in catalytic preparation of carboxylic acid1
• Biotransformation to amide using nitrile hydratase from Rhodococcus erythropolis A42
• Direct catalytic aldol-type reactions3