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

• ChemBase ID: 257639
• Molecular Formular: C7H3F3INO2
• Molecular Mass: 317.0038996
• Monoisotopic Mass: 316.916061
• SMILES: [N+](=O)(c1cc(C(F)(F)F)ccc1I)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1I)C(F)(F)F
• InChI: InChI=1S/C7H3F3INO2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H
• InChIKey: CIDKWMAVWQNYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 400-97-5
• MDL Number: MFCD07783651
• PubChem SID: 164313549
• PubChem CID: 14502062

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: 51.7147 cm^3
• Polarizability: 19.266579 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 3.891

Product Information

• Purity: 95%; 97%