2-fluoro-6-nitroaniline

• ChemBase ID: 68626
• Molecular Formular: C6H5FN2O2
• Molecular Mass: 156.1145032
• Monoisotopic Mass: 156.03350563
• SMILES: Nc1c(cccc1[N+](=O)[O-])F
• Canonical SMILES: [O-][N+](=O)c1cccc(c1N)F
• InChI: InChI=1S/C6H5FN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2
• InChIKey: BHWHYGWMNMCXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17809-36-8
• MDL Number: MFCD04112583
• PubChem SID: 162034356
• PubChem CID: 87316

CALCULATED PROPERTIES

• Acid pKa: 12.44906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8770059
• LogD (pH = 7.4): 1.8770024
• Log P: 1.8770059
• Molar Refractivity: 37.2953 cm^3
• Polarizability: 13.165851 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-75°C
• Hydrophobicity(logP): 1.887

Safety Information

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

Product Information

• Purity: 95%; 95+%