3-(4-bromophenyl)-1,1,1-trifluoropropan-2-one

• ChemBase ID: 239501
• Molecular Formular: C9H6BrF3O
• Molecular Mass: 267.0425496
• Monoisotopic Mass: 265.95541147
• SMILES: C(C(=O)Cc1ccc(Br)cc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Cc1ccc(cc1)Br
• InChI: InChI=1S/C9H6BrF3O/c10-7-3-1-6(2-4-7)5-8(14)9(11,12)13/h1-4H,5H2
• InChIKey: NCMUNOOVWJTDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1,1,1-trifluoropropan-2-one
• IUPAC Traditional name: 3-(4-bromophenyl)-1,1,1-trifluoropropan-2-one
• Synonyms: 3-(4-bromophenyl)-1,1,1-trifluoropropan-2-one

Database IDs

• MDL Number: MFCD03844192
• PubChem SID: 164295411
• PubChem CID: 24726855

CALCULATED PROPERTIES

• Acid pKa: 9.032104
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8415735
• LogD (pH = 7.4): 3.8316922
• Log P: 3.8417008
• Molar Refractivity: 49.5497 cm^3
• Polarizability: 18.419352 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 2.852

Product Information

• Purity: 95%