4-benzoyl-3-(hydroxymethyl)benzonitrile

• ChemBase编号: 170849
• 分子式: C15H11NO2
• 平均质量: 237.25334
• 单一同位素质量: 237.0789786
• SMILES: c1(ccc(c(c1)CO)C(=O)c1ccccc1)C#N
• Canonical SMILES: OCc1cc(C#N)ccc1C(=O)c1ccccc1
• InChI: InChI=1S/C15H11NO2/c16-9-11-6-7-14(13(8-11)10-17)15(18)12-4-2-1-3-5-12/h1-8,17H,10H2
• InChIKey: HDZCEZABFXPUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzoyl-3-(hydroxymethyl)benzonitrile
• IUPAC传统名: 4-benzoyl-3-(hydroxymethyl)benzonitrile
• 别名: [(2-Hydroxymethyl-4-cyano)phenyl]phenylmethanone

登记号

• PubChem SID: 164226759
• PubChem CID: 71749156

理论计算性质

• Acid pKa: 14.552812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5213454
• LogD (pH = 7.4): 2.5213451
• Log P: 2.5213454
• 摩尔折射率: 69.171 cm^3
• 极化性: 26.262693 Å^3
• 极化表面积: 61.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Pale Yellow Semi-solid

详细说明

Toronto Research Chemicals - H947880

Used in the preparation of Citalopram impurity.