3-(3-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 796730
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(O)C=Cc1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)C=CC(=O)O
• InChI: InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)
• InChIKey: LZPNXAULYJPXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3-methoxyphenyl)prop-2-enoic acid
• Synonyms: 3-(3-Methoxyphenyl)acrylic acid

CALCULATED PROPERTIES

• Acid pKa: 4.3211336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77362585
• LogD (pH = 7.4): -0.9690912
• Log P: 1.978415
• Molar Refractivity: 49.5231 cm^3
• Polarizability: 18.714418 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%