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

• ChemBase ID: 121604
• Molecular Formular: C10H8BrFO3
• Molecular Mass: 275.0711232
• Monoisotopic Mass: 273.96408434
• SMILES: C(C(C(=O)c1ccc(cc1)F)Br)C(=O)O
• Canonical SMILES: BrC(C(=O)c1ccc(cc1)F)CC(=O)O
• InChI: InChI=1S/C10H8BrFO3/c11-8(5-9(13)14)10(15)6-1-3-7(12)4-2-6/h1-4,8H,5H2,(H,13,14)
• InChIKey: CAZGDYWJCWEYTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215957
• PubChem CID: 3896139

CALCULATED PROPERTIES

• Acid pKa: 3.0236785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.117561445
• LogD (pH = 7.4): -1.1483263
• Log P: 2.3233867
• Molar Refractivity: 54.9432 cm^3
• Polarizability: 20.97473 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%