3-(2-methoxyphenyl)benzoic acid

• ChemBase ID: 16903
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1(c2c(cccc2)OC)cc(ccc1)C(=O)O
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H12O3/c1-17-13-8-3-2-7-12(13)10-5-4-6-11(9-10)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: COUUHAJQLHMNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 168618-47-1
• MDL Number: MFCD03424597
• PubChem SID: 160980210
• PubChem CID: 2759547

CALCULATED PROPERTIES

• Acid pKa: 3.987619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5990107
• LogD (pH = 7.4): -0.04574553
• Log P: 3.1203828
• Molar Refractivity: 64.9136 cm^3
• Polarizability: 26.129257 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false