2-(3-bromophenyl)propanedial

• ChemBase ID: 10460
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: c1(cccc(c1)C(C=O)C=O)Br
• Canonical SMILES: O=CC(c1cccc(c1)Br)C=O
• InChI: InChI=1S/C9H7BrO2/c10-9-3-1-2-7(4-9)8(5-11)6-12/h1-6,8H
• InChIKey: VTBBNWPPNCLEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)propanedial
• IUPAC Traditional name: 2-(3-bromophenyl)propanedial
• Synonyms: 2-(3-Bromophenyl)malondialdehyde

Database IDs

• CAS Number: 791809-62-6
• MDL Number: MFCD03426047
• PubChem SID: 160973767
• PubChem CID: 5177511

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.4019645
• Log P: 1.797193
• Molar Refractivity: 49.4293 cm^3
• Polarizability: 18.856428 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 0.05964837
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3995124

PROPERTIES

Physical Property

• Melting Point: 85-87°C

Safety Information

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