1-fluoro-3-iodo-2-nitrobenzene

• ChemBase ID: 100933
• Molecular Formular: C6H3FINO2
• Molecular Mass: 266.9963932
• Monoisotopic Mass: 266.91925456
• SMILES: Fc1cccc(c1[N+](=O)[O-])I
• Canonical SMILES: [O-][N+](=O)c1c(F)cccc1I
• InChI: InChI=1S/C6H3FINO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
• InChIKey: SKOBGJNQMJCUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-iodo-2-nitrobenzene
• IUPAC Traditional name: 1-fluoro-3-iodo-2-nitrobenzene
• Synonyms: 1-Fluoro-3-iodo-2-nitrobenzene; 2-Fluoro-6-iodonitrobenzene 98%

Database IDs

• CAS Number: 886762-71-6
• MDL Number: MFCD07368790
• PubChem SID: 162086691
• PubChem CID: 2783155

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: 46.9616 cm^3
• Polarizability: 17.50473 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-37°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold