1-[2,4-bis(trifluoromethyl)phenyl]-2-bromoethan-1-one

• ChemBase ID: 100203
• Molecular Formular: C10H5BrF6O
• Molecular Mass: 335.0405192
• Monoisotopic Mass: 333.9427961
• SMILES: FC(c1c(ccc(c1)C(F)(F)F)C(=O)CBr)(F)F
• Canonical SMILES: BrCC(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H5BrF6O/c11-4-8(18)6-2-1-5(9(12,13)14)3-7(6)10(15,16)17/h1-3H,4H2
• InChIKey: MUUHHNKHZXTMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4-bis(trifluoromethyl)phenyl]-2-bromoethan-1-one
• IUPAC Traditional name: 1-[2,4-bis(trifluoromethyl)phenyl]-2-bromoethanone
• Synonyms: 2',4'-Bis(trifluoromethyl)-2-bromoacetophenone; 2,4-Bis(trifluoromethyl)phenacyl bromide

Database IDs

• MDL Number: MFCD03094502
• PubChem SID: 162087790
• PubChem CID: 2778777

CALCULATED PROPERTIES

• Acid pKa: 14.93307
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0094295
• LogD (pH = 7.4): 4.0094295
• Log P: 4.0094295
• Molar Refractivity: 56.1449 cm^3
• Polarizability: 20.07761 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive