2-bromo-1-(2,3-difluoro-4-methylphenyl)ethan-1-one

• ChemBase ID: 99309
• Molecular Formular: C9H7BrF2O
• Molecular Mass: 249.0520864
• Monoisotopic Mass: 247.96483328
• SMILES: Fc1c(ccc(c1F)C)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C9H7BrF2O/c1-5-2-3-6(7(13)4-10)9(12)8(5)11/h2-3H,4H2,1H3
• InChIKey: ISFMNZDYUUEHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,3-difluoro-4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,3-difluoro-4-methylphenyl)ethanone
• Synonyms: 2-Bromo-1-(2,3-difluoro-4-methylphenyl)ethan-1-one; 2-Bromo-2',3'-difluoro-4'-methylacetophenone; 2,3-Difluoro-4-methylphenacyl bromide

Database IDs

• PubChem SID: 162105282
• PubChem CID: 51342040

CALCULATED PROPERTIES

• Acid pKa: 14.66663
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0525577
• LogD (pH = 7.4): 3.0525577
• Log P: 3.0525577
• Molar Refractivity: 49.6715 cm^3
• Polarizability: 18.236822 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold