3,6-dimethyl-2,4-dinitroaniline

• ChemBase ID: 87486
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: Nc1c(cc(c(c1[N+](=O)[O-])C)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(c(c1C)[N+](=O)[O-])N
• InChI: InChI=1S/C8H9N3O4/c1-4-3-6(10(12)13)5(2)8(7(4)9)11(14)15/h3H,9H2,1-2H3
• InChIKey: VOLQVUSPNNDAIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-2,4-dinitroaniline
• IUPAC Traditional name: 3,6-dimethyl-2,4-dinitroaniline
• Synonyms: 3,6-Dimethyl-2,4-dinitroaniline

Database IDs

• CAS Number: 6311-52-0
• PubChem SID: 162074529
• PubChem CID: 238702

CALCULATED PROPERTIES

• Acid pKa: 14.677858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.701131
• LogD (pH = 7.4): 2.701131
• Log P: 2.701131
• Molar Refractivity: 55.4902 cm^3
• Polarizability: 18.889557 Å^3
• Polar Surface Area: 117.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant