1-(3-bromophenyl)-2-(trifluoromethoxy)ethan-1-one

• ChemBase ID: 277207
• Molecular Formular: C9H6BrF3O2
• Molecular Mass: 283.0419496
• Monoisotopic Mass: 281.95032609
• SMILES: C(OCC(=O)c1cc(Br)ccc1)(F)(F)F
• Canonical SMILES: Brc1cccc(c1)C(=O)COC(F)(F)F
• InChI: InChI=1S/C9H6BrF3O2/c10-7-3-1-2-6(4-7)8(14)5-15-9(11,12)13/h1-4H,5H2
• InChIKey: KXIMBPAALOSGTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-2-(trifluoromethoxy)ethan-1-one
• IUPAC Traditional name: 1-(3-bromophenyl)-2-(trifluoromethoxy)ethanone
• Synonyms: 1-(3-bromophenyl)-2-(trifluoromethoxy)ethan-1-one

Database IDs

• MDL Number: MFCD19686357
• PubChem SID: 164333117
• PubChem CID: 54594546

CALCULATED PROPERTIES

• Acid pKa: 16.632574
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7143073
• LogD (pH = 7.4): 3.7143073
• Log P: 3.7143073
• Molar Refractivity: 47.1441 cm^3
• Polarizability: 19.217422 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.149

Product Information

• Purity: 95%