4-chloro-3-methyl-2,2-diphenylbutanenitrile

• ChemBase编号: 109487
• 分子式: C17H16ClN
• 平均质量: 269.76864
• 单一同位素质量: 269.0971272
• SMILES: CC(CCl)C(C#N)(c1ccccc1)c1ccccc1
• Canonical SMILES: ClCC(C(c1ccccc1)(c1ccccc1)C#N)C
• InChI: InChI=1S/C17H16ClN/c1-14(12-18)17(13-19,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14H,12H2,1H3
• InChIKey: PEHXKUSWSJTMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-methyl-2,2-diphenylbutanenitrile
• IUPAC传统名: 4-chloro-3-methyl-2,2-diphenylbutanenitrile
• 别名: γ-CHLORO-α,α-DIPHENYL-β-METHYLBUTYRONITRILE

登记号

• CAS号: 133132-74-8
• PubChem SID: 162095143
• PubChem CID: 257621

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.6292024
• LogD (pH = 7.4): 4.6292024
• Log P: 4.6292024
• 摩尔折射率: 90.0621 cm^3
• 极化性: 30.79419 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05211242

MP Biomedicals Rare Chemical collection