2-(3,5-dimethylphenyl)-2-methylpropanenitrile

• ChemBase编号: 178454
• 分子式: C12H15N
• 平均质量: 173.2542
• 单一同位素质量: 173.12044949
• SMILES: c1c(cc(cc1C(C)(C)C#N)C)C
• Canonical SMILES: N#CC(c1cc(C)cc(c1)C)(C)C
• InChI: InChI=1S/C12H15N/c1-9-5-10(2)7-11(6-9)12(3,4)8-13/h5-7H,1-4H3
• InChIKey: XAZSXJIAAJEONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethylphenyl)-2-methylpropanenitrile
• IUPAC传统名: 2-(3,5-dimethylphenyl)-2-methylpropanenitrile
• 别名: 2-(3,5-Dimethylphenyl)-2-methylpropionitrile; α,α,3,5-Tetramethyl-benzeneacetonitrile

登记号

• CAS号: 93748-07-3
• PubChem SID: 164234364
• PubChem CID: 14317796

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7947862
• LogD (pH = 7.4): 3.7947862
• Log P: 3.7947862
• 摩尔折射率: 55.5028 cm^3
• 极化性: 21.092497 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; Dimethyl Sulfoxide; Ethyl Acetate