4-(2-oxoacetyl)benzoic acid

• ChemBase ID: 811358
• Molecular Formular: C9H6O4
• Molecular Mass: 178.14154
• Monoisotopic Mass: 178.02660867
• SMILES: c1(C(=O)O)ccc(cc1)C(=O)C=O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H6O4/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-5H,(H,12,13)
• InChIKey: NTJTXGBCDNPQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxoacetyl)benzoic acid
• IUPAC Traditional name: 4-(2-oxoacetyl)benzoic acid
• Synonyms: 4-(2-OXOACETYL)BENZOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.675878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5439618
• LogD (pH = 7.4): -2.0368843
• Log P: 1.2781469
• Molar Refractivity: 44.5733 cm^3
• Polarizability: 16.538012 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%