2-{4-[(3,4-dichlorophenyl)methoxy]phenyl}ethan-1-ol

• ChemBase编号: 167045
• 分子式: C15H14Cl2O2
• 平均质量: 297.17646
• 单一同位素质量: 296.03708505
• SMILES: c1c(c(cc(c1)COc1ccc(cc1)CCO)Cl)Cl
• Canonical SMILES: OCCc1ccc(cc1)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H14Cl2O2/c16-14-6-3-12(9-15(14)17)10-19-13-4-1-11(2-5-13)7-8-18/h1-6,9,18H,7-8,10H2
• InChIKey: ODXXRJUWIQJJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-dichlorophenyl)methoxy]phenyl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,4-dichlorophenyl)methoxy]phenyl}ethanol
• 别名: 4-[(3,4-dichlorophenyl)methoxy]benzeneethanol; 2-[4-(3,4-Dichlorobenzyloxy)phenyl]ethyl Alcohol; 2-[4-(3,4-Dichlorobenzyloxy)phenylethanol

登记号

• CAS号: 188928-11-2
• PubChem SID: 162261178
• PubChem CID: 4194590

理论计算性质

• Acid pKa: 15.906462
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2694483
• LogD (pH = 7.4): 4.2694483
• Log P: 4.2694483
• 摩尔折射率: 78.3143 cm^3
• 极化性: 30.428629 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; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - D432825

Used for preparation of S-[(benzyloxyphenyl)alkyl]isothiourea derivatives as inhibitors of Na+-Ca2+ exchanger.