1-(5-fluoro-2-nitrophenyl)ethan-1-one

• ChemBase ID: 293939
• Molecular Formular: C8H6FNO3
• Molecular Mass: 183.1365432
• Monoisotopic Mass: 183.03317128
• SMILES: CC(=O)c1cc(F)ccc1[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H6FNO3/c1-5(11)7-4-6(9)2-3-8(7)10(12)13/h2-4H,1H3
• InChIKey: VPAGKEZJDCSVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-fluoro-2-nitrophenyl)ethanone
• Synonyms: 1-(5-Fluoro-2-nitrophenyl)ethanone

Database IDs

• CAS Number: 2250-48-8
• MDL Number: MFCD09835330
• PubChem SID: 180679470
• PubChem CID: 13295028

CALCULATED PROPERTIES

• Acid pKa: 14.456232
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6135795
• LogD (pH = 7.4): 1.6135794
• Log P: 1.6135795
• Molar Refractivity: 42.9977 cm^3
• Polarizability: 15.759385 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%