4-[3-(hydroxymethyl)phenoxy]phenol

• ChemBase编号: 171122
• 分子式: C13H12O3
• 平均质量: 216.23258
• 单一同位素质量: 216.07864424
• SMILES: c1cc(cc(c1)Oc1ccc(cc1)O)CO
• Canonical SMILES: OCc1cccc(c1)Oc1ccc(cc1)O
• InChI: InChI=1S/C13H12O3/c14-9-10-2-1-3-13(8-10)16-12-6-4-11(15)5-7-12/h1-8,14-15H,9H2
• InChIKey: PJOAGCNCAOJNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(hydroxymethyl)phenoxy]phenol
• IUPAC传统名: 4-[3-(hydroxymethyl)phenoxy]phenol
• 别名: 3-(4-Hydroxyphenoxy)benzenemethanol; 4'-Hydroxy-3-phenoxybenzyl Alcohol

登记号

• CAS号: 63987-19-9
• PubChem SID: 164227032
• PubChem CID: 182393

理论计算性质

• Acid pKa: 9.6956625
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4025903
• LogD (pH = 7.4): 2.4004374
• Log P: 2.402618
• 摩尔折射率: 61.0956 cm^3
• 极化性: 23.711166 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H951235

A metabolite of pyrethroid insecticides such as: Deltamethrin, Permethrin, Cypermethrin, Fenvalerate, Decamethrin.

参考文献

• Woollen, B., et al.: Xenobiotica, 22, 983 (1992)
• Saito, K., et al.: Toxicol. Sci., 57, 54 (1992)
• Fang, H., et al.: Chem. Res. Toxicol., 14, 280 (1992)
• Andersen, H., et al.: Toxicol. Appl. Pharmacol., 179, 1 (1992)