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

• ChemBase ID: 269924
• Molecular Formular: C7H3F3INO2
• Molecular Mass: 317.0038996
• Monoisotopic Mass: 316.916061
• SMILES: c1(C(F)(F)F)cc([N+](=O)[O-])ccc1I
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(F)(F)F)I
• InChI: InChI=1S/C7H3F3INO2/c8-7(9,10)5-3-4(12(13)14)1-2-6(5)11/h1-3H
• InChIKey: HUFFQIQKEINJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-nitro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-iodo-4-nitro-2-(trifluoromethyl)benzene
• Synonyms: 1-iodo-4-nitro-2-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD09800734
• PubChem SID: 164325834
• PubChem CID: 19261778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.720023
• LogD (pH = 7.4): 3.720023
• Log P: 3.720023
• Molar Refractivity: 52.7189 cm^3
• Polarizability: 19.259726 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.711

Product Information

• Purity: 95%