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

• ChemBase ID: 99502
• Molecular Formular: C9H8FNO4
• Molecular Mass: 213.1625232
• Monoisotopic Mass: 213.04373596
• SMILES: O=C(c1c(c(cc(c1)F)[N+](=O)[O-])OC)C
• Canonical SMILES: COc1c(cc(cc1[N+](=O)[O-])F)C(=O)C
• InChI: InChI=1S/C9H8FNO4/c1-5(12)7-3-6(10)4-8(11(13)14)9(7)15-2/h3-4H,1-2H3
• InChIKey: CGXAFFIPBXAFCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-methoxy-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-fluoro-2-methoxy-3-nitrophenyl)ethanone
• Synonyms: 1-(5-Fluoro-2-methoxy-3-nitrophenyl)ethan-1-one; 5-Fluoro-2-methoxy-3-nitroacetophenone

Database IDs

• CAS Number: 685892-18-6
• PubChem SID: 162085767
• PubChem CID: 2758998

CALCULATED PROPERTIES

• Acid pKa: 15.017188
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4559082
• LogD (pH = 7.4): 1.4559082
• Log P: 1.4559082
• Molar Refractivity: 50.4651 cm^3
• Polarizability: 18.32515 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant