1-[4-(benzyloxy)phenyl]-2-bromopropan-1-one

• ChemBase编号: 56197
• 分子式: C16H15BrO2
• 平均质量: 319.1931
• 单一同位素质量: 318.02554172
• SMILES: O(Cc1ccccc1)c1ccc(cc1)C(=O)C(C)Br
• Canonical SMILES: CC(C(=O)c1ccc(cc1)OCc1ccccc1)Br
• InChI: InChI=1S/C16H15BrO2/c1-12(17)16(18)14-7-9-15(10-8-14)19-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
• InChIKey: LSQLSCUJBXFBRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)phenyl]-2-bromopropan-1-one
• IUPAC传统名: 1-[4-(benzyloxy)phenyl]-2-bromopropan-1-one
• 别名: 1-[4-(Benzyloxy)phenyl]-2-bromopropan-1-one; 2-Bromo-1-[4-(phenylmethoxy)phenyl]-1-propanone; 1-(4-Benzyloxyphenyl)-2-bromopropan-1-one; 2-Bromo-1-(4-benzyloxyphenyl)-1-propanone; NSC 321048; p-Benzyloxy-α-bromopropiophenone; 4'-(Benzyloxy)-2-bromopropiophenone; 1-(4-(benzyloxy)phenyl)-2-bromopropan-1-one α-bromo-α-methyl-4-benzyloxy-acetophenone

登记号

• CAS号: 35081-45-9
• MDL号: MFCD00017862
• PubChem SID: 162060960
• PubChem CID: 100040

理论计算性质

• Acid pKa: 16.098808
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3892984
• LogD (pH = 7.4): 4.3892984
• Log P: 4.3892984
• 摩尔折射率: 79.7672 cm^3
• 极化性: 30.623287 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - B285590

4'-(Benzyloxy)-2-bromopropiophenone is an intermediate in the preparation of Bazedoxifene acetate (B129250).

参考文献

• Mahon, W., et al.: J. Pharmacol. Exp. Ther., 156, 178 (1967)
• Viswanathan, C., et al.: Bioorg. Med. Chem. Lett., 15, 3532 (1967)
• Viswanathan, C.L, et al.: Bioorg. Med. Chem., 14, 6581 (1967)