3-(4-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 797292
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(O)C=Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C=CC(=O)O
• InChI: InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)
• InChIKey: AFDXODALSZRGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 4-methoxycinnamic acid
• Synonyms: 3-(4-Methoxyphenyl)acrylic acid

Database IDs

• CAS Number: 830-09-1

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.97760475
• Log P: 1.978415
• Molar Refractivity: 49.5231 cm^3
• Polarizability: 18.713652 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.3095503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76280516

PROPERTIES

Product Information

• Purity: 97%