2-(3-methoxyphenyl)benzoic acid

• ChemBase ID: 91664
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: O(c1cccc(c1)c1ccccc1C(=O)O)C
• Canonical SMILES: COc1cccc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H12O3/c1-17-11-6-4-5-10(9-11)12-7-2-3-8-13(12)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: RTAAHOXEHROLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)benzoic acid
• IUPAC Traditional name: 2-(3-methoxyphenyl)benzoic acid
• Synonyms: 2-(3-Methoxyphenyl)benzoic acid; 3'-Methoxy-[1,1'-biphenyl]-2-carboxylic acid

Database IDs

• CAS Number: 38087-96-6
• MDL Number: MFCD03426465
• PubChem SID: 162078363
• PubChem CID: 2759549

CALCULATED PROPERTIES

• Acid pKa: 3.6704257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2930079
• LogD (pH = 7.4): -0.19676438
• Log P: 3.1203828
• Molar Refractivity: 64.9136 cm^3
• Polarizability: 26.131544 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant