methyl 2-(3-benzoylphenyl)acetate

• ChemBase编号: 166472
• 分子式: C16H14O3
• 平均质量: 254.28056
• 单一同位素质量: 254.09429431
• SMILES: c1cccc(c1)C(=O)c1cccc(c1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1cccc(c1)C(=O)c1ccccc1
• InChI: InChI=1S/C16H14O3/c1-19-15(17)11-12-6-5-9-14(10-12)16(18)13-7-3-2-4-8-13/h2-10H,11H2,1H3
• InChIKey: QTXILVCSTXQKLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-benzoylphenyl)acetate
• IUPAC传统名: methyl 2-(3-benzoylphenyl)acetate
• 别名: 3-Benzoyl-benzeneacetic Acid Methyl Ester; (m-Benzoylphenyl)acetic Acid Methyl Ester; Methyl (3-Benzoylphenyl)acetate; Desmethyl Ketoprofen Methyl Ester

登记号

• CAS号: 24021-44-1
• PubChem SID: 162260605
• PubChem CID: 10634678

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2162411
• LogD (pH = 7.4): 3.2162411
• Log P: 3.2162411
• 摩尔折射率: 72.7102 cm^3
• 极化性: 28.262653 Å^3
• 极化表面积: 43.37 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: Dichloromethane; Ethyl Acetate
• 外观: Dark Yellow Oil

详细说明

Toronto Research Chemicals - D291850

Ketoprofen intermediate.