2-bromo-1-(2-fluoro-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 94046
• Molecular Formular: C9H8BrFO2
• Molecular Mass: 247.0610232
• Monoisotopic Mass: 245.96916972
• SMILES: BrCC(=O)c1c(cc(cc1)OC)F
• Canonical SMILES: BrCC(=O)c1ccc(cc1F)OC
• InChI: InChI=1S/C9H8BrFO2/c1-13-6-2-3-7(8(11)4-6)9(12)5-10/h2-4H,5H2,1H3
• InChIKey: OKLFPKDKQYVRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2-fluoro-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2-fluoro-4-methoxyphenyl)ethanone
• Synonyms: 2-Bromo-2'-fluoro-4'-methoxyacetophenone; 2-Bromo-1-(2-fluoro-4-methoxyphenyl)ethan-1-one; 4-(Bromoacetyl)-3-fluoroanisole; 2-Fluoro-4-methoxyphenacyl bromide 97%

Database IDs

• CAS Number: 157014-35-2
• MDL Number: MFCD03730100
• PubChem SID: 162080701
• PubChem CID: 5119591

CALCULATED PROPERTIES

• Acid pKa: 14.881442
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.238763
• LogD (pH = 7.4): 2.238763
• Log P: 2.238763
• Molar Refractivity: 50.8771 cm^3
• Polarizability: 19.187723 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-66°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold