2-hydroxy-5-(3-methylphenyl)benzoic acid

• ChemBase ID: 91644
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: Oc1c(cc(cc1)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C14H12O3/c1-9-3-2-4-10(7-9)11-5-6-13(15)12(8-11)14(16)17/h2-8,15H,1H3,(H,16,17)
• InChIKey: AVDPIAPXLYLDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(3-methylphenyl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-(3-methylphenyl)benzoic acid
• Synonyms: 4-Hydroxy-3'-methyl[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• MDL Number: MFCD04039085
• PubChem SID: 162078343
• PubChem CID: 4325158

CALCULATED PROPERTIES

• Acid pKa: 2.703356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4142923
• LogD (pH = 7.4): 0.63702536
• Log P: 4.1379104
• Molar Refractivity: 65.4725 cm^3
• Polarizability: 25.97296 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant