2-(4-bromo-2-hydroxyphenyl)-2-oxoacetic acid

• ChemBase ID: 266230
• Molecular Formular: C8H5BrO4
• Molecular Mass: 245.0269
• Monoisotopic Mass: 243.93712064
• SMILES: c1(C(=O)C(=O)O)c(cc(cc1)Br)O
• Canonical SMILES: Brc1ccc(c(c1)O)C(=O)C(=O)O
• InChI: InChI=1S/C8H5BrO4/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,10H,(H,12,13)
• InChIKey: ZEVSDILNYWGVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209623
• PubChem SID: 164322140
• PubChem CID: 47002632

CALCULATED PROPERTIES

• Acid pKa: 1.5052738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8001982
• LogD (pH = 7.4): -1.1382829
• Log P: 2.6056747
• Molar Refractivity: 47.8594 cm^3
• Polarizability: 18.306877 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.188

Product Information

• Purity: 95%