1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

• ChemBase编号: 164380
• 分子式: C12H17ClO3
• 平均质量: 244.71458
• 单一同位素质量: 244.08662208
• SMILES: c1c(ccc(c1)CCOC)OCC(CCl)O
• Canonical SMILES: COCCc1ccc(cc1)OCC(CCl)O
• InChI: InChI=1S/C12H17ClO3/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,14H,6-9H2,1H3
• InChIKey: MAVSBQOSROXJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
• 别名: rac 1-Chloro-3-[4-(2-methoxyethyl)phenoxy]-2-propanol

登记号

• CAS号: 56718-76-4
• PubChem SID: 162258515
• PubChem CID: 2793898

理论计算性质

• Acid pKa: 13.5803585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0141673
• LogD (pH = 7.4): 2.014167
• Log P: 2.0141673
• 摩尔折射率: 64.1491 cm^3
• 极化性: 25.128088 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C367980

An intermediate for the synthesis of β-chlorohydrins and β-chloroamines. An impurity found in metoprolol.

参考文献

• Moore, R., et al.: Marine Natural Products, 1, 43 (1978)