2-bromo-1-(3,4,5-trifluorophenyl)ethan-1-one

• ChemBase ID: 93744
• Molecular Formular: C8H4BrF3O
• Molecular Mass: 253.0159696
• Monoisotopic Mass: 251.93976141
• SMILES: O=C(c1cc(c(c(c1)F)F)F)CBr
• Canonical SMILES: BrCC(=O)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C8H4BrF3O/c9-3-7(13)4-1-5(10)8(12)6(11)2-4/h1-2H,3H2
• InChIKey: BZGHLWOQKOGDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,4,5-trifluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,4,5-trifluorophenyl)ethanone
• Synonyms: 3,4,5-Trifluorophenacyl bromide

Database IDs

• MDL Number: MFCD07368686
• PubChem SID: 162080410
• PubChem CID: 2783166

CALCULATED PROPERTIES

• Acid pKa: 15.126203
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6818383
• LogD (pH = 7.4): 2.6818383
• Log P: 2.6818383
• Molar Refractivity: 44.8467 cm^3
• Polarizability: 16.476818 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Light Sensitive/Hygroscopic/Store under Argon/Keep Cold