4-(4-bromophenyl)-4-oxobut-2-enoic acid

• ChemBase ID: 89433
• Molecular Formular: C10H7BrO3
• Molecular Mass: 255.06478
• Monoisotopic Mass: 253.95785608
• SMILES: Brc1ccc(cc1)C(=O)/C=C/C(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)Br)/C=C/C(=O)O
• InChI: InChI=1S/C10H7BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)
• InChIKey: CJNVLFPUEBQQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-4-oxobut-2-enoic acid
• IUPAC Traditional name: 4-(4-bromophenyl)-4-oxobut-2-enoic acid
• Synonyms: 3-(4-Bromobenzoyl)acrylic acid 98%

Database IDs

• MDL Number: MFCD00075810
• PubChem SID: 162076313
• PubChem CID: 640297

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.0400294
• Log P: 2.4820774
• Molar Refractivity: 56.0469 cm^3
• Polarizability: 20.93555 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.1034956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6749842

PROPERTIES

Physical Property

• Melting Point: 165-168°C

Safety Information

• Storage Warning: Harmful/Light Sensitive