4-(2-methylphenoxy)benzoic acid

• ChemBase ID: 76377
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: O(c1ccccc1C)c1ccc(cc1)C(=O)O
• Canonical SMILES: Cc1ccccc1Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12O3/c1-10-4-2-3-5-13(10)17-12-8-6-11(7-9-12)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: NDATUJNTHWUURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenoxy)benzoic acid
• IUPAC Traditional name: 4-(2-methylphenoxy)benzoic acid
• Synonyms: 4-(2-methylphenoxy)benzoic acid

Database IDs

• MDL Number: MFCD02068125
• PubChem SID: 162041282
• PubChem CID: 4339152

CALCULATED PROPERTIES

• Acid pKa: 4.2983174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.418419
• LogD (pH = 7.4): 0.6803193
• Log P: 3.6445372
• Molar Refractivity: 64.5962 cm^3
• Polarizability: 24.74057 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true