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

• ChemBase ID: 50720
• Molecular Formular: C7H4F3IN2O2
• Molecular Mass: 332.0185396
• Monoisotopic Mass: 331.92696004
• SMILES: c1([N+](=O)[O-])c(c(cc(C(F)(F)F)c1)I)N
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1N)I)C(F)(F)F
• InChI: InChI=1S/C7H4F3IN2O2/c8-7(9,10)3-1-4(11)6(12)5(2-3)13(14)15/h1-2H,12H2
• InChIKey: XVVSZOLVVQYKIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 543740-74-5
• MDL Number: MFCD14560546
• PubChem SID: 162055483
• PubChem CID: 12143561

CALCULATED PROPERTIES

• Acid pKa: 14.380478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.541097
• LogD (pH = 7.4): 3.541097
• Log P: 3.541097
• Molar Refractivity: 57.4193 cm^3
• Polarizability: 20.442337 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C

Safety Information

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

Product Information

• Purity: >95%