2-amino-1-(2,4-difluorophenyl)ethan-1-one

• ChemBase ID: 99698
• Molecular Formular: C8H7F2NO
• Molecular Mass: 171.1440864
• Monoisotopic Mass: 171.04957029
• SMILES: NCC(=O)c1c(cc(cc1)F)F
• Canonical SMILES: NCC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C8H7F2NO/c9-5-1-2-6(7(10)3-5)8(12)4-11/h1-3H,4,11H2
• InChIKey: ZATXLIJNSXGMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2,4-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(2,4-difluorophenyl)ethanone
• Synonyms: 2-Amino-2',4'-difluoroacetophenone; 2,4-Difluorophenacylamine; 2-Amino-1-(2,4-difluorophenyl)ethanone

Database IDs

• CAS Number: 643029-92-9
• MDL Number: MFCD03840509
• PubChem SID: 162085955
• PubChem CID: 12063572

CALCULATED PROPERTIES

• Molar Refractivity: 40.2533 cm^3
• Polarizability: 15.034962 Å^3
• Acid pKa: 17.519154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7965095
• LogD (pH = 7.4): 0.68005663
• Log P: 0.8921674
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%