2-bromo-1-(3-fluoro-4-methylphenyl)ethan-1-one

• ChemBase ID: 93754
• Molecular Formular: C9H8BrFO
• Molecular Mass: 231.0616232
• Monoisotopic Mass: 229.9742551
• SMILES: O=C(c1ccc(c(c1)F)C)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C9H8BrFO/c1-6-2-3-7(4-8(6)11)9(12)5-10/h2-4H,5H2,1H3
• InChIKey: GWKPUJFMTNFANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-fluoro-4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-fluoro-4-methylphenyl)ethanone
• Synonyms: 2-Bromo-3'-fluoro-4'-methylacetophenone; 4-(Bromoacetyl)-2-fluorotoluene; 2-Bromo-1-(3-fluoro-4-methylphenyl)ethan-1-one; 3-Fluoro-4-methylphenacyl bromide

Database IDs

• CAS Number: 505097-09-6
• MDL Number: MFCD07368693
• PubChem SID: 162080420
• PubChem CID: 2783189

CALCULATED PROPERTIES

• Acid pKa: 15.439705
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9098558
• LogD (pH = 7.4): 2.9098558
• Log P: 2.9098558
• Molar Refractivity: 49.4551 cm^3
• Polarizability: 18.349594 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold