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

• ChemBase ID: 52980
• Molecular Formular: C8H5BrO3
• Molecular Mass: 229.0275
• Monoisotopic Mass: 227.94220602
• SMILES: C(=O)(C(=O)c1c(cccc1)Br)O
• Canonical SMILES: OC(=O)C(=O)c1ccccc1Br
• InChI: InChI=1S/C8H5BrO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,(H,11,12)
• InChIKey: BCGITRTXBFIXCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26767-16-8
• MDL Number: MFCD00463413
• PubChem SID: 162057743
• PubChem CID: 4241115

CALCULATED PROPERTIES

• Acid pKa: 1.6421231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.103961
• LogD (pH = 7.4): -1.2676843
• Log P: 2.2592402
• Molar Refractivity: 45.8785 cm^3
• Polarizability: 17.59209 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%