bis(2H5)phenylmethanol

• ChemBase编号: 161222
• 分子式: C13H12O
• 平均质量: 184.23378
• 单一同位素质量: 184.088815
• SMILES: c1ccc(cc1)C(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H
• InChIKey: QILSFLSDHQAZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(^2H₅)phenylmethanol
• IUPAC传统名: bis(^2H₅)phenylmethanol
• 别名: α-Phenylbenzenemethanol-d10; Benzhydryl Alcohol-d10; Benzohydrol-d10; Diphenylcarbinol-d10; Diphenylmethanol; -d10 Diphenylmethyl Alcohol-d10; Hydroxydiphenylmethane-d10; NSC 32150-d10; α-Phenylbenzyl Alcohol-d10; Benzhydrol-d10

登记号

• PubChem SID: 162255357
• PubChem CID: 71313680

理论计算性质

• Acid pKa: 13.747925
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.9901361
• LogD (pH = 7.4): 2.9901361
• Log P: 2.9901361
• 摩尔折射率: 57.1567 cm^3
• 极化性: 22.472504 Å^3
• 极化表面积: 20.23 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; Methanol,
• 外观: White Solid

详细说明

Toronto Research Chemicals - B193802

Intermediate in the preparation of labelled Modafinil (M482500).

参考文献

• Kumar, C., et al.: Eur. J. Med. Chem., 44, 1223 (2009)