(2E)-3-(4-bromophenyl)-3-chloroprop-2-enal

• ChemBase ID: 310498
• Molecular Formular: C9H6BrClO
• Molecular Mass: 245.50034
• Monoisotopic Mass: 243.92905449
• SMILES: C(=C\C=O)(\c1ccc(cc1)Br)/Cl
• Canonical SMILES: O=C/C=C(\c1ccc(cc1)Br)/Cl
• InChI: InChI=1S/C9H6BrClO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-6H/b9-5+
• InChIKey: BMEIVZSKOZFHRN-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-bromophenyl)-3-chloroprop-2-enal
• IUPAC Traditional name: (2E)-3-(4-bromophenyl)-3-chloroprop-2-enal
• Synonyms: (2E)-3-(4-bromophenyl)-3-chloroacrylaldehyde

Database IDs

• CAS Number: 161891-31-2
• MDL Number: MFCD01736608

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9002857
• LogD (pH = 7.4): 2.9002857
• Log P: 2.9002857
• Molar Refractivity: 54.4735 cm^3
• Polarizability: 20.431618 Å^3
• Polar Surface Area: 17.07 Å^2