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

• ChemBase ID: 28411
• 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-UITAMQMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09037209
• PubChem SID: 160991718
• PubChem CID: 6433595

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
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false