2-fluoro-1-iodo-4-nitrobenzene

• ChemBase ID: 796313
• Molecular Formular: C6H3FINO2
• Molecular Mass: 266.9963932
• Monoisotopic Mass: 266.91925456
• SMILES: c1(cc(c(cc1)I)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)F)I
• InChI: InChI=1S/C6H3FINO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H
• InChIKey: QLAFWGDKYKHVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-iodo-4-nitrobenzene
• IUPAC Traditional name: 2-fluoro-1-iodo-4-nitrobenzene
• Synonyms: 3-Fluoro-4-iodonitrobenzene

Database IDs

• CAS Number: 2996-30-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9848764
• LogD (pH = 7.4): 2.9848764
• Log P: 2.9848764
• Molar Refractivity: 45.9574 cm^3
• Polarizability: 17.50454 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%