2-(4-bromophenyl)-2-oxoacetic acid

• ChemBase ID: 274774
• Molecular Formular: C8H5BrO3
• Molecular Mass: 229.0275
• Monoisotopic Mass: 227.94220602
• SMILES: C(=O)(C(=O)O)c1ccc(cc1)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)C(=O)O
• InChI: InChI=1S/C8H5BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4H,(H,11,12)
• InChIKey: UASZGGQRDGLTIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07698695
• PubChem SID: 164330684
• PubChem CID: 603899

CALCULATED PROPERTIES

• Acid pKa: 1.6952139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0864036
• LogD (pH = 7.4): -1.2673556
• Log P: 2.2592402
• Molar Refractivity: 45.8785 cm^3
• Polarizability: 17.58937 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.558

Product Information

• Purity: 95%