3,4-dinitroaniline

• ChemBase ID: 92356
• Molecular Formular: C6H5N3O4
• Molecular Mass: 183.1216
• Monoisotopic Mass: 183.02800566
• SMILES: Nc1cc(c(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Nc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H5N3O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H,7H2
• InChIKey: IPZPZSUDOPUDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dinitroaniline
• IUPAC Traditional name: 3,4-dinitroaniline
• Synonyms: 3,4-Dinitroaniline

Database IDs

• CAS Number: 610-41-3
• MDL Number: MFCD00456811
• PubChem SID: 162079054
• PubChem CID: 136407

CALCULATED PROPERTIES

• Acid pKa: 17.362038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0242879
• LogD (pH = 7.4): 1.0242882
• Log P: 1.0242883
• Molar Refractivity: 43.3994 cm^3
• Polarizability: 15.4136505 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-158°C
• Density: 1.376

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95+%