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

• ChemBase ID: 269955
• Molecular Formular: C9H6BrF3O
• Molecular Mass: 267.0425496
• Monoisotopic Mass: 265.95541147
• SMILES: c1(c(cc(cc1F)F)F)C(=O)C(Br)C
• Canonical SMILES: Fc1cc(F)c(c(c1)F)C(=O)C(Br)C
• InChI: InChI=1S/C9H6BrF3O/c1-4(10)9(14)8-6(12)2-5(11)3-7(8)13/h2-4H,1H3
• InChIKey: HRUCKGJEHROEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,4,6-trifluorophenyl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,4,6-trifluorophenyl)propan-1-one
• Synonyms: 2-bromo-1-(2,4,6-trifluorophenyl)propan-1-one

Database IDs

• MDL Number: MFCD11103548
• PubChem SID: 164325865
• PubChem CID: 43144134

CALCULATED PROPERTIES

• Acid pKa: 14.3957
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2506025
• LogD (pH = 7.4): 3.2506025
• Log P: 3.2506025
• Molar Refractivity: 49.3406 cm^3
• Polarizability: 18.235453 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.003

Product Information

• Purity: 95%