5-fluoro-2-nitroaniline

• ChemBase ID: 16376
• Molecular Formular: C6H5FN2O2
• Molecular Mass: 156.1145032
• Monoisotopic Mass: 156.03350563
• SMILES: [N+](=O)([O-])c1ccc(cc1N)F
• Canonical SMILES: Fc1ccc(c(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C6H5FN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2
• InChIKey: PEDMFCHWOVJDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-nitroaniline
• IUPAC Traditional name: 5-fluoro-2-nitroaniline
• Synonyms: 5-Fluoro-2-nitroaniline; 2-Amino-4-fluoronitrobenzene

Database IDs

• CAS Number: 2369-11-1
• MDL Number: MFCD00034065
• PubChem SID: 160979683
• PubChem CID: 75399

CALCULATED PROPERTIES

• Acid pKa: 14.599646
• 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: 13.164184 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.039

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%