1,3-difluoro-2-iodo-5-nitrobenzene

• ChemBase ID: 97265
• Molecular Formular: C6H2F2INO2
• Molecular Mass: 284.9868564
• Monoisotopic Mass: 284.90983275
• SMILES: Ic1c(cc(cc1F)[N+](=O)[O-])F
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(c(c1)F)I
• InChI: InChI=1S/C6H2F2INO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
• InChIKey: HNFGWHASOYPJPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-2-iodo-5-nitrobenzene
• IUPAC Traditional name: 1,3-difluoro-2-iodo-5-nitrobenzene
• Synonyms: 3,5-Difluoro-4-iodonitrobenzene

Database IDs

• MDL Number: MFCD07368756
• PubChem SID: 162083876
• PubChem CID: 2783141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1275783
• LogD (pH = 7.4): 3.1275783
• Log P: 3.1275783
• Molar Refractivity: 47.178 cm^3
• Polarizability: 17.480185 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic