2-(4-chlorophenyl)-2-oxoacetic acid

• ChemBase ID: 268686
• Molecular Formular: C8H5ClO3
• Molecular Mass: 184.5765
• Monoisotopic Mass: 183.9927217
• SMILES: C(=O)(C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C8H5ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4H,(H,11,12)
• InChIKey: RSAXVDMWQCQTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7099-88-9
• MDL Number: MFCD02656397
• PubChem SID: 164324596
• PubChem CID: 145998

CALCULATED PROPERTIES

• Acid pKa: 2.2105458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99827725
• LogD (pH = 7.4): -1.4255569
• Log P: 2.0945323
• Molar Refractivity: 43.0605 cm^3
• Polarizability: 16.547562 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.408

Product Information

• Purity: 95%; 95+%