2-iodo-4-nitro-6-(trifluoromethyl)aniline

• ChemBase ID: 50777
• Molecular Formular: C7H4F3IN2O2
• Molecular Mass: 332.0185396
• Monoisotopic Mass: 331.92696004
• SMILES: c1(C(F)(F)F)c(c(cc([N+](=O)[O-])c1)I)N
• Canonical SMILES: [O-][N+](=O)c1cc(I)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H4F3IN2O2/c8-7(9,10)4-1-3(13(14)15)2-5(11)6(4)12/h1-2H,12H2
• InChIKey: BIBLFYZKPGWXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-nitro-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-iodo-4-nitro-6-(trifluoromethyl)aniline
• Synonyms: 2-Iodo-4-nitro-6-(trifluoromethyl)aniline; 4-Amino-3-iodo-5-(trifluoromethyl)nitrobenzene; 2-Amino-3-iodo-5-nitrobenzotrifluoride 95+%; 2-Iodo-4-nitro-6-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD14560547
• PubChem SID: 162055540
• PubChem CID: 49757550

CALCULATED PROPERTIES

• Acid pKa: 14.810852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.891097
• LogD (pH = 7.4): 2.891097
• Log P: 2.891097
• Molar Refractivity: 57.4193 cm^3
• Polarizability: 20.440773 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%