2-(4-methylphenyl)-2-oxoacetic acid

• ChemBase ID: 250722
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: C(=O)(C(=O)O)c1ccc(cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C9H8O3/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: UIIIPQVTXBPHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-2-oxoacetic acid
• IUPAC Traditional name: (4-methylphenyl)(oxo)acetic acid
• Synonyms: (4-methylphenyl)(oxo)acetic acid

Database IDs

• CAS Number: 7163-50-0
• MDL Number: MFCD00961859
• PubChem SID: 164306632
• PubChem CID: 151451

CALCULATED PROPERTIES

• Acid pKa: 2.8917572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5563878
• LogD (pH = 7.4): -1.4822235
• Log P: 2.0039089
• Molar Refractivity: 43.2969 cm^3
• Polarizability: 16.357368 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.754

Product Information

• Purity: 95%