3-(3-methoxyphenyl)benzoic acid

• ChemBase ID: 91665
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: OC(=O)c1cccc(c1)c1cccc(c1)OC
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H12O3/c1-17-13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: JFPVSZXZHHOWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 168618-45-9
• MDL Number: MFCD03424598
• PubChem SID: 162078364
• PubChem CID: 2759550

CALCULATED PROPERTIES

• Acid pKa: 3.9975448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6085436
• LogD (pH = 7.4): -0.040093753
• Log P: 3.1203828
• Molar Refractivity: 64.9136 cm^3
• Polarizability: 26.126575 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant