1-[3-(benzyloxy)phenyl]propan-1-ol

• ChemBase编号: 161869
• 分子式: C16H18O2
• 平均质量: 242.31292
• 单一同位素质量: 242.13067982
• SMILES: c1cccc(c1)COc1cc(ccc1)C(O)CC
• Canonical SMILES: CCC(c1cccc(c1)OCc1ccccc1)O
• InChI: InChI=1S/C16H18O2/c1-2-16(17)14-9-6-10-15(11-14)18-12-13-7-4-3-5-8-13/h3-11,16-17H,2,12H2,1H3
• InChIKey: WSOZXYQVQZECKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(benzyloxy)phenyl]propan-1-ol
• IUPAC传统名: 1-[3-(benzyloxy)phenyl]propan-1-ol
• 别名: α-Ethyl-3-(phenylmethoxy)benzenemethanol; 1-(m-Benzyloxyphenyl)-1-propanol; rac-1-(3-Benzyloxyphenyl)-1-propanol

登记号

• CAS号: 49646-55-1
• PubChem SID: 162256004
• PubChem CID: 17860047

理论计算性质

• Acid pKa: 14.432418
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7117953
• LogD (pH = 7.4): 3.7117953
• Log P: 3.7117953
• 摩尔折射率: 72.8925 cm^3
• 极化性: 28.598265 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - B287705

An intermediate used in the production of various ectoparasiticides, drug metabolites and analgesic agents.

参考文献

• Rastogi, S., et al.: J. Med. Chem., 16, 797 (1973)
• Maguire, J., et al.: Drug Metab. Disposition, 9, 393 (1973)