2-methyl-3,5-dinitroaniline

• ChemBase ID: 13954
• Molecular Formular: C7H7N3O4
• Molecular Mass: 197.14818
• Monoisotopic Mass: 197.04365572
• SMILES: c1(cc(cc(c1C)N)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3
• InChIKey: IEEJAAUSLQCGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3,5-dinitroaniline
• IUPAC Traditional name: 2-amino-4,6-dinitrotoluene
• Synonyms: 2-Methyl-3,5-dinitro-phenylamine; 2-Methyl-3,5-dinitroaniline

Database IDs

• CAS Number: 35572-78-2
• MDL Number: MFCD00024526
• PubChem SID: 160977261
• PubChem CID: 37182

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5377092
• LogD (pH = 7.4): 1.5377096
• Log P: 1.5377096
• Molar Refractivity: 48.4406 cm^3
• Polarizability: 17.14701 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.285418

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%