methyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

• ChemBase编号: 173807
• 分子式: C11H12O4
• 平均质量: 208.21058
• 单一同位素质量: 208.07355886
• SMILES: c1c(c(cc(c1)/C=C/C(=O)OC)O)OC
• Canonical SMILES: COC(=O)/C=C/c1ccc(c(c1)O)OC
• InChI: InChI=1S/C11H12O4/c1-14-10-5-3-8(7-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+
• InChIKey: JTLOUXXZZFFBBW-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
• IUPAC传统名: methyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
• 别名: 3-(3-Hydroxy-4-methoxyphenyl)acrylic Acid Methyl Ester; Methyl Isoferulate; Methyl 3-Hydroxy-4-methoxycinnamate; Methyl 3-(3-Hydroxy-4-methoxyphenyl)acrylate

登记号

• CAS号: 16980-82-8
• PubChem SID: 164229717
• PubChem CID: 6439893

理论计算性质

• Acid pKa: 9.822965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0540566
• LogD (pH = 7.4): 2.0524511
• Log P: 2.0540771
• 摩尔折射率: 56.2731 cm^3
• 极化性: 21.428326 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: White Solid
• 熔点: 70-72°C

详细说明

Toronto Research Chemicals - M312810

A useful synthetic intermediate in the preparation of pharmaceuticals.