2-methyl-4,6-dinitroaniline

• ChemBase ID: 244275
• Molecular Formular: C7H7N3O4
• Molecular Mass: 197.14818
• Monoisotopic Mass: 197.04365572
• SMILES: c1([N+](=O)[O-])cc([N+](=O)[O-])cc(c1N)C
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)3-6(7(4)8)10(13)14/h2-3H,8H2,1H3
• InChIKey: CUUJSCZRXAFXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,6-dinitroaniline
• IUPAC Traditional name: 2-methyl-4,6-dinitroaniline
• Synonyms: 2-methyl-4,6-dinitroaniline

Database IDs

• MDL Number: MFCD00456400
• PubChem SID: 164300185
• PubChem CID: 345304

CALCULATED PROPERTIES

• Acid pKa: 14.545167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1877096
• LogD (pH = 7.4): 2.1877096
• Log P: 2.1877096
• Molar Refractivity: 50.449 cm^3
• Polarizability: 17.146603 Å^3
• Polar Surface Area: 117.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.2

Product Information

• Purity: 95%