1-(2-bromo-6-fluorophenyl)ethan-1-one

• ChemBase ID: 288190
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: CC(=O)c1c(F)cccc1Br
• Canonical SMILES: CC(=O)c1c(F)cccc1Br
• InChI: InChI=1S/C8H6BrFO/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
• InChIKey: ZTLLHQUYOLPVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-6-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-bromo-6-fluorophenyl)ethanone
• Synonyms: 1-(2-Bromo-6-fluorophenyl)ethanone

Database IDs

• CAS Number: 928715-37-1
• PubChem SID: 180673721
• PubChem CID: 66570680

CALCULATED PROPERTIES

• Acid pKa: 14.882347
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.442348
• LogD (pH = 7.4): 2.4423478
• Log P: 2.442348
• Molar Refractivity: 44.3 cm^3
• Polarizability: 16.710302 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%