3-bromo-4-(4-bromophenyl)-4-oxobutanoic acid

• ChemBase ID: 235355
• Molecular Formular: C10H8Br2O3
• Molecular Mass: 335.97672
• Monoisotopic Mass: 333.88401812
• SMILES: C(C(C(=O)c1ccc(cc1)Br)Br)C(=O)O
• Canonical SMILES: BrC(C(=O)c1ccc(cc1)Br)CC(=O)O
• InChI: InChI=1S/C10H8Br2O3/c11-7-3-1-6(2-4-7)10(15)8(12)5-9(13)14/h1-4,8H,5H2,(H,13,14)
• InChIKey: YCFPBUQIMAENQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(4-bromophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 3-bromo-4-(4-bromophenyl)-4-oxobutanoic acid
• Synonyms: 3-bromo-4-(4-bromophenyl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD22375215
• PubChem SID: 164291265
• PubChem CID: 13976293

CALCULATED PROPERTIES

• Acid pKa: 2.6028268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14274342
• LogD (pH = 7.4): -0.5572016
• Log P: 2.9494374
• Molar Refractivity: 62.3496 cm^3
• Polarizability: 24.20136 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.796

Product Information

• Purity: 95%