1,5-difluoro-2-iodo-4-nitrobenzene

• ChemBase ID: 98168
• Molecular Formular: C6H2F2INO2
• Molecular Mass: 284.9868564
• Monoisotopic Mass: 284.90983275
• SMILES: [N+](=O)(c1cc(c(cc1F)F)I)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(I)c(cc1F)F
• InChI: InChI=1S/C6H2F2INO2/c7-3-1-4(8)6(10(11)12)2-5(3)9/h1-2H
• InChIKey: FTPUDNRHVGHDGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 148388-74-3
• PubChem SID: 162084627
• PubChem CID: 10334108

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: 17.470768 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive