1,1-difluoro-3-(4-nitrophenyl)propan-2-one

• ChemBase ID: 241267
• Molecular Formular: C9H7F2NO3
• Molecular Mass: 215.1535864
• Monoisotopic Mass: 215.03939953
• SMILES: [N+](=O)(c1ccc(CC(=O)C(F)F)cc1)[O-]
• Canonical SMILES: FC(C(=O)Cc1ccc(cc1)[N+](=O)[O-])F
• InChI: InChI=1S/C9H7F2NO3/c10-9(11)8(13)5-6-1-3-7(4-2-6)12(14)15/h1-4,9H,5H2
• InChIKey: PHOZPCQJCAGSKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-difluoro-3-(4-nitrophenyl)propan-2-one
• IUPAC Traditional name: 1,1-difluoro-3-(4-nitrophenyl)propan-2-one
• Synonyms: 1,1-difluoro-3-(4-nitrophenyl)propan-2-one

Database IDs

• MDL Number: MFCD12782083
• PubChem SID: 164297177
• PubChem CID: 61054641

CALCULATED PROPERTIES

• Acid pKa: 10.424666
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2952726
• LogD (pH = 7.4): 2.294868
• Log P: 2.2952778
• Molar Refractivity: 48.3802 cm^3
• Polarizability: 17.484264 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.469

Product Information

• Purity: 95%