2-(4-bromophenyl)propanedial

• ChemBase ID: 10459
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: c1c(ccc(c1)C(C=O)C=O)Br
• Canonical SMILES: O=CC(c1ccc(cc1)Br)C=O
• InChI: InChI=1S/C9H7BrO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,8H
• InChIKey: PRLAEKVWSOXWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)propanedial
• IUPAC Traditional name: 2-(4-bromophenyl)propanedial
• Synonyms: 2-(4-Bromophenyl)malondialdehyde

Database IDs

• CAS Number: 709648-68-0
• MDL Number: MFCD02261895
• PubChem SID: 160973766
• PubChem CID: 3494646

CALCULATED PROPERTIES

• Acid pKa: 0.07118368
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3994458
• LogD (pH = 7.4): -1.4019637
• Log P: 1.797193
• Molar Refractivity: 49.4293 cm^3
• Polarizability: 18.856403 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-160°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false