1-(5-fluoro-2-methyl-3-nitrophenyl)ethan-1-one

• ChemBase ID: 97747
• Molecular Formular: C9H8FNO3
• Molecular Mass: 197.1631232
• Monoisotopic Mass: 197.04882134
• SMILES: O=C(c1c(c(cc(c1)F)[N+](=O)[O-])C)C
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(c(c1)C(=O)C)C
• InChI: InChI=1S/C9H8FNO3/c1-5-8(6(2)12)3-7(10)4-9(5)11(13)14/h3-4H,1-2H3
• InChIKey: RNJDBIDHNPTLQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-methyl-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-fluoro-2-methyl-3-nitrophenyl)ethanone
• Synonyms: 1-(5-Fluoro-2-methyl-3-nitrophenyl)ethan-1-one; 2-Acetyl-4-fluoro-6-nitrotoluene; 5'-Fluoro-2'-methyl-3'-nitroacetophenone

Database IDs

• PubChem SID: 162105043
• PubChem CID: 71300094

CALCULATED PROPERTIES

• Acid pKa: 15.607261
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1270008
• LogD (pH = 7.4): 2.1270008
• Log P: 2.1270008
• Molar Refractivity: 49.0431 cm^3
• Polarizability: 17.498539 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful