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

• ChemBase ID: 273262
• Molecular Formular: C9H6BrF3O
• Molecular Mass: 267.0425496
• Monoisotopic Mass: 265.95541147
• SMILES: C(CC(=O)c1ccc(cc1)Br)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)Br)CC(F)(F)F
• InChI: InChI=1S/C9H6BrF3O/c10-7-3-1-6(2-4-7)8(14)5-9(11,12)13/h1-4H,5H2
• InChIKey: ZIDCPZHLCKPYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11210637
• PubChem SID: 164329172
• PubChem CID: 15495878

CALCULATED PROPERTIES

• Acid pKa: 9.821108
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3645883
• LogD (pH = 7.4): 3.362966
• Log P: 3.364609
• Molar Refractivity: 49.643 cm^3
• Polarizability: 18.401598 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.813

Product Information

• Purity: 95%