2,6-dimethyl-3-nitroaniline

• ChemBase ID: 180537
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: Nc1c(c(ccc1C)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1C)N)C
• InChI: InChI=1S/C8H10N2O2/c1-5-3-4-7(10(11)12)6(2)8(5)9/h3-4H,9H2,1-2H3
• InChIKey: LDFJDBAOBVUXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-3-nitroaniline
• IUPAC Traditional name: 2,6-dimethyl-3-nitroaniline
• Synonyms: 3-Nitro-2,6-xylidine; 2,6-dimethyl-3-nitroaniline

Database IDs

• CAS Number: 67083-28-7
• MDL Number: MFCD00156348
• PubChem SID: 164236447
• PubChem CID: 95945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1109245
• LogD (pH = 7.4): 2.111144
• Log P: 2.111147
• Molar Refractivity: 48.1655 cm^3
• Polarizability: 16.876951 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%