1-(2-bromo-5-fluorophenyl)ethan-1-one

• ChemBase ID: 294222
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: CC(=O)c1cc(F)ccc1Br
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C)Br
• InChI: InChI=1S/C8H6BrFO/c1-5(11)7-4-6(10)2-3-8(7)9/h2-4H,1H3
• InChIKey: BQXROZQUDCJBBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-5-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-bromo-5-fluorophenyl)ethanone
• Synonyms: 2'-Bromo-5'-fluoroacetophenone

Database IDs

• CAS Number: 1006-33-3
• PubChem SID: 180679753
• PubChem CID: 22736080

CALCULATED PROPERTIES

• Acid pKa: 15.450692
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.442348
• LogD (pH = 7.4): 2.442348
• Log P: 2.442348
• Molar Refractivity: 44.3 cm^3
• Polarizability: 16.70878 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%