2-iodo-4-nitro-5-(trifluoromethyl)aniline

• ChemBase ID: 45138
• Molecular Formular: C7H4F3IN2O2
• Molecular Mass: 332.0185396
• Monoisotopic Mass: 331.92696004
• SMILES: c1(c(cc(c(c1)I)N)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: Ic1cc([N+](=O)[O-])c(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H4F3IN2O2/c8-7(9,10)3-1-5(12)4(11)2-6(3)13(14)15/h1-2H,12H2
• InChIKey: LIFWKVXKKCOJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-nitro-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-iodo-4-nitro-5-(trifluoromethyl)aniline
• Synonyms: 2-Iodo-4-nitro-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD12922673
• PubChem SID: 162049901
• PubChem CID: 45588271

CALCULATED PROPERTIES

• Acid pKa: 17.57746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8910968
• LogD (pH = 7.4): 2.891097
• Log P: 2.891097
• Molar Refractivity: 57.4193 cm^3
• Polarizability: 20.440954 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%