1-fluoro-2-iodo-4-nitrobenzene

• ChemBase ID: 98166
• Molecular Formular: C6H3FINO2
• Molecular Mass: 266.9963932
• Monoisotopic Mass: 266.91925456
• SMILES: [N+](=O)(c1cc(c(cc1)F)I)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)I)F
• InChI: InChI=1S/C6H3FINO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
• InChIKey: XSFIPDPCQOJJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 177363-10-9
• PubChem SID: 162084625
• PubChem CID: 10539733

CALCULATED PROPERTIES

• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9848764
• LogD (pH = 7.4): 2.9848764
• Log P: 2.9848764
• Molar Refractivity: 46.9616 cm^3
• Polarizability: 17.504322 Å^3

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive