3-(4-methylphenoxy)benzoic acid

• ChemBase ID: 76368
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: O=C(c1cc(ccc1)Oc1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)Oc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H12O3/c1-10-5-7-12(8-6-10)17-13-4-2-3-11(9-13)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: JDFNHFHOMMSCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenoxy)benzoic acid
• IUPAC Traditional name: 3-(4-methylphenoxy)benzoic acid
• Synonyms: 3-(4-Methylphenoxy)benzoic acid

Database IDs

• MDL Number: MFCD03840106
• PubChem SID: 162041273
• PubChem CID: 292675

CALCULATED PROPERTIES

• Acid pKa: 3.8236477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9651784
• LogD (pH = 7.4): 0.3931746
• Log P: 3.6445372
• Molar Refractivity: 64.5962 cm^3
• Polarizability: 24.739534 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant