2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)methyl]phenol

• ChemBase编号: 111330
• 分子式: C13H8Cl4O2
• 平均质量: 338.01342
• 单一同位素质量: 335.92784022
• SMILES: Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O
• Canonical SMILES: Clc1cc(Cc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C13H8Cl4O2/c14-8-2-6(12(18)10(16)4-8)1-7-3-9(15)5-11(17)13(7)19/h2-5,18-19H,1H2
• InChIKey: PKKDWPSOOQBWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)methyl]phenol
• IUPAC传统名: 2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)methyl]phenol
• 别名: TETRACHLOROPHENE

登记号

• PubChem SID: 162106537
• PubChem CID: 16023

理论计算性质

• Acid pKa: 5.713061
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.6684923
• LogD (pH = 7.4): 4.301238
• Log P: 5.874088
• 摩尔折射率: 78.9762 cm^3
• 极化性: 30.539948 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05218656

MP Biomedicals Rare Chemical collection