3-(3,4-dihydroxyphenyl)prop-2-enoic acid

• ChemBase ID: 796514
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: C(=O)(O)C=Cc1cc(c(cc1)O)O
• Canonical SMILES: OC(=O)C=Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
• InChIKey: QAIPRVGONGVQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: caffeyl alcohol
• Synonyms: 3-(3,4-Dihydroxyphenyl)acrylic acid

Database IDs

• CAS Number: 331-39-5

CALCULATED PROPERTIES

• Acid pKa: 3.8438394
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.13098148
• LogD (pH = 7.4): -1.7184366
• Log P: 1.5289556
• Molar Refractivity: 47.0217 cm^3
• Polarizability: 17.452097 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%