1-(2-bromo-3-fluorophenyl)ethan-1-one

• ChemBase ID: 180089
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: C(=O)(C)c1c(c(ccc1)F)Br
• Canonical SMILES: CC(=O)c1cccc(c1Br)F
• InChI: InChI=1S/C8H6BrFO/c1-5(11)6-3-2-4-7(10)8(6)9/h2-4H,1H3
• InChIKey: WBMUEFOEEVGDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-bromo-3-fluorophenyl)ethanone
• Synonyms: 2'-Bromo-3'-fluoroacetophenone

Database IDs

• CAS Number: 53631-18-8
• PubChem SID: 164235999
• PubChem CID: 10900066

CALCULATED PROPERTIES

• Acid pKa: 15.449519
• 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: 16.715366 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true