1-[3,5-bis(trifluoromethyl)phenyl]-2-bromoethan-1-one

• ChemBase ID: 6455
• Molecular Formular: C10H5BrF6O
• Molecular Mass: 335.0405192
• Monoisotopic Mass: 333.9427961
• SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CBr
• Canonical SMILES: BrCC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H5BrF6O/c11-4-8(18)5-1-6(9(12,13)14)3-7(2-5)10(15,16)17/h1-3H,4H2
• InChIKey: ZEKBFXJTIAEUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)phenyl]-2-bromoethan-1-one
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)phenyl]-2-bromoethanone
• Synonyms: 3',5'-Bis(trifluoromethyl)-2-bromoacetophenone; 2-bromo-1-[3,5-di(trifluoromethyl)phenyl]ethan-1-one; 3',5'-Bis(trifluoromethyl)-2-bromoacetophenone; 1-[3,5-Bis(trifluoromethyl)phenyl]-2-bromoethan-1-one; 3,5-Bis(trifluoromethyl)phenacyl bromide 97%

Database IDs

• CAS Number: 131805-94-2
• MDL Number: MFCD00792434
• PubChem SID: 160969762
• PubChem CID: 2736170

CALCULATED PROPERTIES

• Acid pKa: 15.2313
• 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: 20.076815 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C; 49-51°C

Safety Information

• Storage Warning: Corrosive/Keep Cold; IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%