2-fluoro-4-iodo-6-nitroaniline

• ChemBase ID: 98234
• Molecular Formular: C6H4FIN2O2
• Molecular Mass: 282.0110332
• Monoisotopic Mass: 281.9301536
• SMILES: [N+](=O)(c1cc(cc(c1N)F)I)[O-]
• Canonical SMILES: Ic1cc(F)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H4FIN2O2/c7-4-1-3(8)2-5(6(4)9)10(11)12/h1-2H,9H2
• InChIKey: YXIIZLLZNKTXHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-iodo-6-nitroaniline
• IUPAC Traditional name: 2-fluoro-4-iodo-6-nitroaniline
• Synonyms: 2-Fluoro-4-iodo-6-nitroaniline; 1-Amino-2-fluoro-4-iodo-6-nitrobenzene; 2-Fluoro-4-iodo-6-nitroaniline 97%

Database IDs

• CAS Number: 517920-73-9
• MDL Number: MFCD03094276
• PubChem SID: 162084686
• PubChem CID: 2774520

CALCULATED PROPERTIES

• Acid pKa: 12.299581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8059504
• LogD (pH = 7.4): 2.8059454
• Log P: 2.8059504
• Molar Refractivity: 50.6578 cm^3
• Polarizability: 18.67818 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%