3-fluoro-2-nitroaniline

• ChemBase ID: 68842
• Molecular Formular: C6H5FN2O2
• Molecular Mass: 156.1145032
• Monoisotopic Mass: 156.03350563
• SMILES: Nc1c(c(ccc1)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N)cccc1F
• InChI: InChI=1S/C6H5FN2O2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H,8H2
• InChIKey: NSFGNLQLWFZHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-nitroaniline
• IUPAC Traditional name: 3-fluoro-2-nitroaniline
• Synonyms: 2-Amino-6-fluoronitrobenzene; 3-Fluoro-2-nitroaniline 98%; 3-Fluoro-2-nitroaniline

Database IDs

• CAS Number: 567-63-5
• MDL Number: MFCD07368750
• PubChem SID: 162034572
• PubChem CID: 2782834

CALCULATED PROPERTIES

• Acid pKa: 14.216164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8770059
• LogD (pH = 7.4): 1.8770059
• Log P: 1.8770059
• Molar Refractivity: 37.2953 cm^3
• Polarizability: 13.165423 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-79°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%