2-(2-methoxyphenyl)benzoic acid

• ChemBase ID: 258793
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1(c(C(=O)O)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccccc1C(=O)O
• InChI: InChI=1S/C14H12O3/c1-17-13-9-5-4-7-11(13)10-6-2-3-8-12(10)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: DONMCRNZWAMEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)benzoic acid
• IUPAC Traditional name: 2-(2-methoxyphenyl)benzoic acid
• Synonyms: 2-(2-methoxyphenyl)benzoic acid

Database IDs

• CAS Number: 17296-28-5
• MDL Number: MFCD03426461
• PubChem SID: 164314703
• PubChem CID: 263251

CALCULATED PROPERTIES

• Acid pKa: 3.603047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2279642
• LogD (pH = 7.4): -0.22159107
• Log P: 3.1203828
• Molar Refractivity: 64.9136 cm^3
• Polarizability: 26.134308 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%