4-methoxy-3-phenylbenzoic acid

• ChemBase ID: 266291
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1(cc(C(=O)O)ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H12O3/c1-17-13-8-7-11(14(15)16)9-12(13)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,16)
• InChIKey: COWRCHINGJTIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-phenylbenzoic acid
• IUPAC Traditional name: 4-methoxy-3-phenylbenzoic acid
• Synonyms: 4-methoxy-3-phenylbenzoic acid

Database IDs

• MDL Number: MFCD09042442
• PubChem SID: 164322201
• PubChem CID: 16768825

CALCULATED PROPERTIES

• Acid pKa: 4.301825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8975476
• LogD (pH = 7.4): 0.15871882
• Log P: 3.1203828
• Molar Refractivity: 64.9136 cm^3
• Polarizability: 26.129177 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 3.352

Product Information

• Purity: 95%