1-[3-(benzyloxy)-4-methoxyphenyl]-2-bromoethan-1-one

• ChemBase编号: 161808
• 分子式: C16H15BrO3
• 平均质量: 335.1925
• 单一同位素质量: 334.02045634
• SMILES: c1(c(ccc(c1)C(=O)CBr)OC)OCc1ccccc1
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)OCc1ccccc1)OC
• InChI: InChI=1S/C16H15BrO3/c1-19-15-8-7-13(14(18)10-17)9-16(15)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
• InChIKey: CZXPTBNNKAOXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(benzyloxy)-4-methoxyphenyl]-2-bromoethan-1-one
• IUPAC传统名: 1-[3-(benzyloxy)-4-methoxyphenyl]-2-bromoethanone
• 别名: 2-Bromo-1-[3-methoxy-4-(phenylmethoxy)phenyl]ethanone; 4'-(Benzyloxy)-2-bromo-3'-methoxy-acetophenone; 4-(Benzyloxy)-3-methoxyphenacyl Bromide

登记号

• CAS号: 1835-12-7
• PubChem SID: 162255943
• PubChem CID: 13891512

理论计算性质

• Acid pKa: 15.545791
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.662863
• LogD (pH = 7.4): 3.662863
• Log P: 3.662863
• 摩尔折射率: 81.7365 cm^3
• 极化性: 31.343916 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate,
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B286520

Intermediate in the preparation of Epinephrine metabolites

参考文献

• Fujii, T., et al.: Chem. Pharm. Bull., 35, 3628 (1987)