methyl 2-[4-(dibromomethyl)phenyl]benzoate

• ChemBase编号: 166984
• 分子式: C15H12Br2O2
• 平均质量: 384.06258
• 单一同位素质量: 381.92040362
• SMILES: BrC(c1ccc(cc1)c1ccccc1C(=O)OC)Br
• Canonical SMILES: COC(=O)c1ccccc1c1ccc(cc1)C(Br)Br
• InChI: InChI=1S/C15H12Br2O2/c1-19-15(18)13-5-3-2-4-12(13)10-6-8-11(9-7-10)14(16)17/h2-9,14H,1H3
• InChIKey: WCXGFSVIYZXTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(dibromomethyl)phenyl]benzoate
• IUPAC传统名: methyl 2-[4-(dibromomethyl)phenyl]benzoate
• 别名: Methyl 4',4’-(Dibromomethyl)-[1,1'-biphenyl]-2-carboxylate; 2-(4-Dibromomethyphenyl)benzoic Acid Methyl Ester; Methyl 2-(4-Dibromomethyphenyl)benzoate; Telmisartan-Dibromo Impurity; 4',4'-(Dibromomethyl)-[1,1'-biphenyl]-2-carboxylic Acid Methyl Ester

登记号

• PubChem SID: 162261117
• PubChem CID: 56604954

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.52351
• LogD (pH = 7.4): 4.52351
• Log P: 4.52351
• 摩尔折射率: 83.7737 cm^3
• 极化性: 32.888622 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D425660

An impurity of Telmisartan (D294250).