2,6-dimethyl-4-nitroaniline

• ChemBase ID: 285082
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: [N+](=O)(c1cc(c(c(c1)C)N)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(c(c1)C)N
• InChI: InChI=1S/C8H10N2O2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4H,9H2,1-2H3
• InChIKey: NSBSVUUVECHDDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-nitroaniline
• IUPAC Traditional name: 2,6-dimethyl-4-nitroaniline
• Synonyms: 2,6-dimethyl-4-nitroaniline

Database IDs

• MDL Number: MFCD00211068
• PubChem SID: 180670613
• PubChem CID: 28159

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1111388
• LogD (pH = 7.4): 2.1111467
• Log P: 2.111147
• Molar Refractivity: 48.1655 cm^3
• Polarizability: 16.874632 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%