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

• ChemBase ID: 84862
• Molecular Formular: C15H11BrO
• Molecular Mass: 287.15124
• Monoisotopic Mass: 285.99932697
• SMILES: Brc1ccc(cc1)/C=C/C(=O)c1ccccc1
• Canonical SMILES: Brc1ccc(cc1)/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C15H11BrO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H
• InChIKey: JFARWEWTPMAQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1774-66-9
• MDL Number: MFCD00205553
• PubChem SID: 162071978
• PubChem CID: 5367147

CALCULATED PROPERTIES

• Acid pKa: 16.870752
• 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: 27.999462 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant