2-bromo-1-(2,4,6-trifluorophenyl)ethan-1-one

• ChemBase ID: 93750
• Molecular Formular: C8H4BrF3O
• Molecular Mass: 253.0159696
• Monoisotopic Mass: 251.93976141
• SMILES: Fc1c(c(cc(c1)F)F)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1c(F)cc(cc1F)F
• InChI: InChI=1S/C8H4BrF3O/c9-3-7(13)8-5(11)1-4(10)2-6(8)12/h1-2H,3H2
• InChIKey: HCUDUMSINCWZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,4,6-trifluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,4,6-trifluorophenyl)ethanone
• Synonyms: 2-Bromo-1-(2,4,6-trifluorophenyl)ethan-1-one; 2-Bromo-2',4',6'-trifluoroacetophenone; 2,4,6-Trifluorophenacyl bromide

Database IDs

• CAS Number: 746630-36-4
• MDL Number: MFCD07368690
• PubChem SID: 162080416
• PubChem CID: 2783182

CALCULATED PROPERTIES

• Acid pKa: 13.970571
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6818383
• LogD (pH = 7.4): 2.681838
• Log P: 2.6818383
• Molar Refractivity: 44.8467 cm^3
• Polarizability: 16.482876 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold/Store under Argon