2-(2-fluorobenzoyl)-N-methyl-4-nitroaniline

• ChemBase ID: 70762
• Molecular Formular: C14H11FN2O3
• Molecular Mass: 274.2471432
• Monoisotopic Mass: 274.07537044
• SMILES: C(=O)(c1c(ccc(c1)[N+](=O)[O-])NC)c1c(cccc1)F
• Canonical SMILES: CNc1ccc(cc1C(=O)c1ccccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C14H11FN2O3/c1-16-13-7-6-9(17(19)20)8-11(13)14(18)10-4-2-3-5-12(10)15/h2-8,16H,1H3
• InChIKey: GVXPKRIRHDRCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorobenzoyl)-N-methyl-4-nitroaniline
• IUPAC Traditional name: 2-(2-fluorobenzoyl)-N-methyl-4-nitroaniline
• Synonyms: (2-Fluorophenyl)(2-(methylamino)-5-nitrophenyl)methanone

Database IDs

• CAS Number: 735-06-8
• MDL Number: MFCD06658167
• PubChem SID: 162036473
• PubChem CID: 69775

CALCULATED PROPERTIES

• Acid pKa: 15.04957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6380632
• LogD (pH = 7.4): 3.6380632
• Log P: 3.6380632
• Molar Refractivity: 73.3642 cm^3
• Polarizability: 26.532145 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%