1-(4-bromophenyl)-3-phenylprop-2-en-1-one

• ChemBase ID: 84850
• Molecular Formular: C15H11BrO
• Molecular Mass: 287.15124
• Monoisotopic Mass: 285.99932697
• SMILES: O=C(c1ccc(cc1)Br)/C=C/c1ccccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H11BrO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11H
• InChIKey: QMHDTKUBDZUMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-phenylprop-2-en-1-one; (2E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-3-phenylprop-2-en-1-one; (2E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one
• Synonyms: (2E)-1-(4-Bromophenyl)-3-phenylprop-2-en-1-one; trans-4'-Bromochalcone; (2E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one

Database IDs

• CAS Number: 22966-23-0
• MDL Number: MFCD00017841
• PubChem SID: 162071966
• PubChem CID: 5355204

CALCULATED PROPERTIES

• Acid pKa: 16.867647
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.659078
• LogD (pH = 7.4): 4.659078
• Log P: 4.659078
• Molar Refractivity: 74.4998 cm^3
• Polarizability: 27.999466 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 4.803

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%