2-oxo-4-phenylbutanoic acid

• ChemBase ID: 59191
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1cccc(c1)CCC(=O)C(=O)O
• Canonical SMILES: O=C(C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
• InChIKey: PPKAIMDMNWBOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-phenylbutanoic acid
• IUPAC Traditional name: 2-oxo-4-phenylbutanoic acid
• Synonyms: 2-Oxo-4-phenylbutanoic acid; alpha-Carbonylphenylbutyric acid; 2-Oxo-4-phenylbutanoic acid 99%

Database IDs

• CAS Number: 710-11-2
• MDL Number: MFCD00969471
• PubChem SID: 162063954
• PubChem CID: 69732

CALCULATED PROPERTIES

• Acid pKa: 3.4666967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32109126
• LogD (pH = 7.4): -1.0402908
• Log P: 2.3447824
• Molar Refractivity: 47.3126 cm^3
• Polarizability: 18.290834 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false