2-(2-fluorobenzoyl)-4-nitroaniline

• ChemBase ID: 94171
• Molecular Formular: C13H9FN2O3
• Molecular Mass: 260.2205632
• Monoisotopic Mass: 260.05972038
• SMILES: O=C(c1c(cccc1)F)c1cc(ccc1N)[N+](=O)[O-]
• Canonical SMILES: Nc1ccc(cc1C(=O)c1ccccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C13H9FN2O3/c14-11-4-2-1-3-9(11)13(17)10-7-8(16(18)19)5-6-12(10)15/h1-7H,15H2
• InChIKey: ZTEHQPVGEHUXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorobenzoyl)-4-nitroaniline
• IUPAC Traditional name: 2-(2-fluorobenzoyl)-4-nitroaniline
• Synonyms: 2-Amino-2'-fluoro-5-nitrobenzophenone; (2-Amino-5-nitrophenyl)(2-fluorophenyl)methanone; 2-Amino-5-nitro-2'-fluorobenzophenone; 2-Amino-2'-fluoro-5-nitrobenzophenone

Database IDs

• CAS Number: 344-80-9
• MDL Number: MFCD00970341
• PubChem SID: 162080826
• PubChem CID: 67657

CALCULATED PROPERTIES

• Acid pKa: 16.798326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3363588
• LogD (pH = 7.4): 3.336359
• Log P: 3.336359
• Molar Refractivity: 68.875 cm^3
• Polarizability: 24.705477 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 158-160°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A618420

Intermediate in the production of Flunitrazepam metabolites.

REFERENCES

• Stafford, J., et al.: Bioorg. Med. Chem. Lett., 12, 3215 (2002)