1-(3-bromophenyl)-2-phenylethan-1-one

• ChemBase ID: 797842
• Molecular Formular: C14H11BrO
• Molecular Mass: 275.14054
• Monoisotopic Mass: 273.99932697
• SMILES: C(=O)(Cc1ccccc1)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C14H11BrO/c15-13-8-4-7-12(10-13)14(16)9-11-5-2-1-3-6-11/h1-8,10H,9H2
• InChIKey: YTGJKIFAZROQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(3-bromophenyl)-2-phenylethanone
• Synonyms: 1-(3-Bromo-phenyl)-2-phenyl-ethanone

Database IDs

• CAS Number: 40396-53-0

CALCULATED PROPERTIES

• Acid pKa: 15.114062
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.133986
• LogD (pH = 7.4): 4.133986
• Log P: 4.133986
• Molar Refractivity: 68.8055 cm^3
• Polarizability: 26.341583 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%