4-iodo-2-methyl-6-nitroaniline

• ChemBase ID: 51238
• Molecular Formular: C7H7IN2O2
• Molecular Mass: 278.04715
• Monoisotopic Mass: 277.95522547
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)I)C)N
• Canonical SMILES: Ic1cc(C)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H7IN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
• InChIKey: QDOSZZJIJPEKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2-methyl-6-nitroaniline
• IUPAC Traditional name: 4-iodo-2-methyl-6-nitroaniline
• Synonyms: 4-Iodo-2-methyl-6-nitroaniline

Database IDs

• CAS Number: 532934-93-3
• MDL Number: MFCD09033134
• PubChem SID: 162056001
• PubChem CID: 24899646

CALCULATED PROPERTIES

• Acid pKa: 15.551788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1766696
• LogD (pH = 7.4): 3.1766698
• Log P: 3.1766698
• Molar Refractivity: 56.4868 cm^3
• Polarizability: 20.468107 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%