3-(4-bromophenyl)-1-(4-chlorophenyl)prop-2-en-1-one

• ChemBase ID: 89283
• Molecular Formular: C15H10BrClO
• Molecular Mass: 321.5963
• Monoisotopic Mass: 319.96035462
• SMILES: O=C(c1ccc(cc1)Cl)/C=C/c1ccc(cc1)Br
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C15H10BrClO/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10H
• InChIKey: ZSTZCXBJHPAPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-bromophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
• Synonyms: 4-Bromo-4'-chlorochalcone

Database IDs

• CAS Number: 19672-61-8
• MDL Number: MFCD00018702
• PubChem SID: 162076164
• PubChem CID: 5293153

CALCULATED PROPERTIES

• Acid pKa: 16.827412
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2631226
• LogD (pH = 7.4): 5.2631226
• Log P: 5.2631226
• Molar Refractivity: 79.3046 cm^3
• Polarizability: 29.917177 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false