3-fluoro-5-nitroaniline

• ChemBase ID: 67177
• Molecular Formular: C6H5FN2O2
• Molecular Mass: 156.1145032
• Monoisotopic Mass: 156.03350563
• SMILES: Nc1cc(cc(c1)F)[N+](=O)[O-]
• Canonical SMILES: Nc1cc(F)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H5FN2O2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,8H2
• InChIKey: OPMFAZASMJCCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-nitroaniline
• IUPAC Traditional name: 3-fluoro-5-nitroaniline
• Synonyms: 5-Fluoro-3-nitroaniline

Database IDs

• CAS Number: 2369-12-2
• MDL Number: MFCD07368628
• PubChem SID: 162032913
• PubChem CID: 75400

CALCULATED PROPERTIES

• Acid pKa: 19.721012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2270002
• LogD (pH = 7.4): 1.227006
• Log P: 1.227006
• Molar Refractivity: 37.2953 cm^3
• Polarizability: 13.163065 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%