2-fluoro-N-(2-nitrophenyl)aniline

• ChemBase ID: 96890
• Molecular Formular: C12H9FN2O2
• Molecular Mass: 232.2104632
• Monoisotopic Mass: 232.06480576
• SMILES: N(c1c(cccc1)[N+](=O)[O-])c1ccccc1F
• Canonical SMILES: Fc1ccccc1Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H9FN2O2/c13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15(16)17/h1-8,14H
• InChIKey: AXWDMVVFIGPIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(2-nitrophenyl)aniline; N-(2-fluorophenyl)-2-nitroaniline
• IUPAC Traditional name: 2-fluoro-N-(2-nitrophenyl)aniline; N-(2-fluorophenyl)-2-nitroaniline
• Synonyms: 2-Fluoro-2'-nitrodiphenylamine; 2-Fluoro-N-(2-nitrophenyl)aniline; 2-Fluoro-2'-nitrodiphenylamine; 2-[(2-Fluorophenyl)amino]nitrobenzene; 2-Fluoro-N-(2-nitrophenyl)aniline

Database IDs

• CAS Number: 28898-02-4
• MDL Number: MFCD08741396
• PubChem SID: 162083534
• PubChem CID: 261381

CALCULATED PROPERTIES

• Acid pKa: 13.68946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.795858
• LogD (pH = 7.4): 4.7958574
• Log P: 4.795858
• Molar Refractivity: 61.0811 cm^3
• Polarizability: 22.615461 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%