2-bromo-1-{2-[(trifluoromethyl)sulfanyl]phenyl}ethan-1-one

• ChemBase ID: 100240
• Molecular Formular: C9H6BrF3OS
• Molecular Mass: 299.1075496
• Monoisotopic Mass: 297.92748247
• SMILES: O=C(c1c(cccc1)SC(F)(F)F)CBr
• Canonical SMILES: BrCC(=O)c1ccccc1SC(F)(F)F
• InChI: InChI=1S/C9H6BrF3OS/c10-5-7(14)6-3-1-2-4-8(6)15-9(11,12)13/h1-4H,5H2
• InChIKey: IMGNRCUHRINMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-{2-[(trifluoromethyl)sulfanyl]phenyl}ethan-1-one
• IUPAC Traditional name: 2-bromo-1-{2-[(trifluoromethyl)sulfanyl]phenyl}ethanone
• Synonyms: 2-Bromo-2'-(trifluoromethylthio)acetophenone; 2-(Trifluoromethylthio)phenacyl bromide

Database IDs

• MDL Number: MFCD03094513
• PubChem SID: 162086285
• PubChem CID: 2778895

CALCULATED PROPERTIES

• Acid pKa: 15.000825
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.222459
• LogD (pH = 7.4): 4.222459
• Log P: 4.222459
• Molar Refractivity: 57.183 cm^3
• Polarizability: 21.335983 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive