2-(2-methoxyphenyl)propanoic acid

• ChemBase ID: 797704
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(C(C)c1c(cccc1)OC)O
• Canonical SMILES: COc1ccccc1C(C(=O)O)C
• InChI: InChI=1S/C10H12O3/c1-7(10(11)12)8-5-3-4-6-9(8)13-2/h3-7H,1-2H3,(H,11,12)
• InChIKey: NUSLQDOXLCYVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-(2-methoxyphenyl)propanoic acid
• Synonyms: 2-(2-Methoxy-phenyl)-propionic acid

Database IDs

• CAS Number: 96687-71-7

CALCULATED PROPERTIES

• Acid pKa: 4.1780477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6568259
• LogD (pH = 7.4): -1.0519636
• Log P: 1.9963092
• Molar Refractivity: 48.4033 cm^3
• Polarizability: 18.886381 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%