2-[3-(bromomethyl)-5-methylphenyl]-2-methylpropanenitrile

• ChemBase编号: 162991
• 分子式: C12H14BrN
• 平均质量: 252.15026
• 单一同位素质量: 251.03096145
• SMILES: c1c(cc(cc1C(C)(C)C#N)CBr)C
• Canonical SMILES: N#CC(c1cc(CBr)cc(c1)C)(C)C
• InChI: InChI=1S/C12H14BrN/c1-9-4-10(7-13)6-11(5-9)12(2,3)8-14/h4-6H,7H2,1-3H3
• InChIKey: QTVAXNLZYOIFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(bromomethyl)-5-methylphenyl]-2-methylpropanenitrile
• IUPAC传统名: 2-[3-(bromomethyl)-5-methylphenyl]-2-methylpropanenitrile
• 别名: 2-(3-Bromomethyl-5-methylphenyl)-2-methylpropionitrile; 3-(Bromomethyl)-α,α,5-trimethyl-benzeneacetonitrile

登记号

• CAS号: 120512-36-9
• PubChem SID: 162257126
• PubChem CID: 17769386

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.0541024
• LogD (pH = 7.4): 4.0541024
• Log P: 4.0541024
• 摩尔折射率: 63.312 cm^3
• 极化性: 23.752222 Å^3
• 极化表面积: 23.79 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; Dimethyl Sulfoxide; Ethyl Acetate