2-hydroxy-5-(4-methylphenyl)benzoic acid

• ChemBase ID: 91645
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: Oc1c(cc(cc1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C14H12O3/c1-9-2-4-10(5-3-9)11-6-7-13(15)12(8-11)14(16)17/h2-8,15H,1H3,(H,16,17)
• InChIKey: JLOYUQAJKMNTAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 43029-70-5
• MDL Number: MFCD00434467
• PubChem SID: 162078344
• PubChem CID: 4613756

CALCULATED PROPERTIES

• Acid pKa: 2.7037678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4146391
• LogD (pH = 7.4): 0.6370516
• Log P: 4.1379104
• Molar Refractivity: 65.4725 cm^3
• Polarizability: 25.971987 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant