1-iodo-2-nitro-4-(trifluoromethoxy)benzene

• ChemBase ID: 93643
• Molecular Formular: C7H3F3INO3
• Molecular Mass: 333.0032996
• Monoisotopic Mass: 332.91097562
• SMILES: Ic1c(cc(cc1)OC(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1I)OC(F)(F)F
• InChI: InChI=1S/C7H3F3INO3/c8-7(9,10)15-4-1-2-5(11)6(3-4)12(13)14/h1-3H
• InChIKey: LSFHKVCNLXPINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-nitro-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-iodo-2-nitro-4-(trifluoromethoxy)benzene
• Synonyms: 2-Nitro-4-(trifluoromethoxy)iodobenzene

Database IDs

• MDL Number: MFCD04039213
• PubChem SID: 162080328
• PubChem CID: 2782669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.273286
• LogD (pH = 7.4): 4.273286
• Log P: 4.273286
• Molar Refractivity: 49.8155 cm^3
• Polarizability: 20.090181 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32°C

Safety Information

• Storage Warning: Irritant