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

• ChemBase ID: 50817
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: c1(C(=O)C)c(ccc(c1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)C(=O)C)F
• InChI: InChI=1S/C8H6BrFO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
• InChIKey: XNRQIHIOKXQSPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 198477-89-3
• MDL Number: MFCD11226880
• PubChem SID: 162055580
• PubChem CID: 22607476

CALCULATED PROPERTIES

• Acid pKa: 15.163134
• 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: 16.707617 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.239

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%