1-(2-bromophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 71449
• Molecular Formular: C8H4BrF3O
• Molecular Mass: 253.0159696
• Monoisotopic Mass: 251.93976141
• SMILES: O=C(c1c(cccc1)Br)C(F)(F)F
• Canonical SMILES: Brc1ccccc1C(=O)C(F)(F)F
• InChI: InChI=1S/C8H4BrF3O/c9-6-4-2-1-3-5(6)7(13)8(10,11)12/h1-4H
• InChIKey: VNAWTGXXPNWISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2-bromophenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(2-Bromo-phenyl)-2,2,2-trifluoro-ethanone; 1-(2-Bromophenyl)-2,2,2-trifluoroethan-1-one; 2'-Bromo-2,2,2-trifluoroacetophenone

Database IDs

• CAS Number: 244229-34-3
• MDL Number: MFCD07380806
• PubChem SID: 162037039
• PubChem CID: 358616

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4319746
• LogD (pH = 7.4): 3.4319746
• Log P: 3.4319746
• Molar Refractivity: 45.0938 cm^3
• Polarizability: 16.646582 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant

Product Information

• Purity: 97%