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

• ChemBase ID: 99586
• Molecular Formular: C7H3F3INO2
• Molecular Mass: 317.0038996
• Monoisotopic Mass: 316.916061
• SMILES: [N+](=O)(c1ccc(cc1I)C(F)(F)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1I)C(F)(F)F
• InChI: InChI=1S/C7H3F3INO2/c8-7(9,10)4-1-2-6(12(13)14)5(11)3-4/h1-3H
• InChIKey: DRNCDZZOQNMQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-iodo-1-nitro-4-(trifluoromethyl)benzene
• Synonyms: 2-Iodo-1-nitro-4-(trifluoromethyl)benzene; 3-Iodo-4-nitro-alpha,alpha,alpha-trifluorotoluene; 3-Iodo-4-nitrobenzotrifluoride

Database IDs

• CAS Number: 16499-53-9
• MDL Number: MFCD07784306
• PubChem SID: 162085849
• PubChem CID: 19261777

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: 19.266499 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold