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

• ChemBase ID: 173807
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
• Synonyms: 3-(3-Hydroxy-4-methoxyphenyl)acrylic Acid Methyl Ester; Methyl Isoferulate; Methyl 3-Hydroxy-4-methoxycinnamate; Methyl 3-(3-Hydroxy-4-methoxyphenyl)acrylate

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 9.822965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0540566
• LogD (pH = 7.4): 2.0524511
• Log P: 2.0540771
• Molar Refractivity: 56.2731 cm^3
• Polarizability: 21.428326 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid
• Melting Point: 70-72°C

DETAILS

Toronto Research Chemicals - M312810

A useful synthetic intermediate in the preparation of pharmaceuticals.