(2-fluorophenyl)(4-methoxy-3-nitrophenyl)methanone

• ChemBase ID: 96991
• Molecular Formular: C14H10FNO4
• Molecular Mass: 275.2319032
• Monoisotopic Mass: 275.05938603
• SMILES: Fc1c(cccc1)C(=O)c1ccc(c(c1)[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])C(=O)c1ccccc1F
• InChI: InChI=1S/C14H10FNO4/c1-20-13-7-6-9(8-12(13)16(18)19)14(17)10-4-2-3-5-11(10)15/h2-8H,1H3
• InChIKey: UVVKODTXMKKLNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluorophenyl)(4-methoxy-3-nitrophenyl)methanone
• IUPAC Traditional name: (2-fluorophenyl)(4-methoxy-3-nitrophenyl)methanone
• Synonyms: (2-Fluorophenyl)(4-methoxy-3-nitrophenyl)methan-1-one; 2-Fluoro-4'-methoxy-3'-nitrobenzophenone

Database IDs

• CAS Number: 66938-39-4
• PubChem SID: 162083623
• PubChem CID: 736115

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3576138
• LogD (pH = 7.4): 3.3576138
• Log P: 3.3576138
• Molar Refractivity: 70.6378 cm^3
• Polarizability: 26.095003 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-139°C

Safety Information

• Storage Warning: Irritant