1-(2,5-difluorophenyl)-2-nitroethan-1-one

• ChemBase ID: 799453
• Molecular Formular: C8H5F2NO3
• Molecular Mass: 201.1270064
• Monoisotopic Mass: 201.02374947
• SMILES: C(=O)(C[N+](=O)[O-])c1c(ccc(c1)F)F
• Canonical SMILES: [O-][N+](=O)CC(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C8H5F2NO3/c9-5-1-2-7(10)6(3-5)8(12)4-11(13)14/h1-3H,4H2
• InChIKey: WKEFFFBJQFFIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-difluorophenyl)-2-nitroethan-1-one
• IUPAC Traditional name: 1-(2,5-difluorophenyl)-2-nitroethanone
• Synonyms: 1-(2,5-difluorophenyl)-2-nitroethanone

Database IDs

• CAS Number: 951127-27-8

CALCULATED PROPERTIES

• Acid pKa: 4.6165648
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6141567
• LogD (pH = 7.4): -0.9753441
• Log P: 1.5464609
• Molar Refractivity: 41.9179 cm^3
• Polarizability: 15.661622 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%