1-(4-bromo-3-fluorophenyl)ethan-1-one

• ChemBase ID: 68714
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: C(=O)(C)c1cc(c(cc1)Br)F
• Canonical SMILES: CC(=O)c1ccc(c(c1)F)Br
• InChI: InChI=1S/C8H6BrFO/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3
• InChIKey: VCTWSAITPPCBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromo-3-fluorophenyl)ethanone
• Synonyms: 4'-Bromo-3'-fluoroacetophenone; 1-(4-bromo-3-fluorophenyl)ethan-1-one; 4-Bromo-3-fluoroacetophenone

Database IDs

• CAS Number: 304445-49-6
• MDL Number: MFCD00466241
• PubChem SID: 162034444
• PubChem CID: 22831914

CALCULATED PROPERTIES

• Molar Refractivity: 44.3 cm^3
• Polarizability: 16.712664 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.820479
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.442348
• LogD (pH = 7.4): 2.442348
• Log P: 2.442348

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.689

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%