2,3-dimethyl-4-nitroaniline

• ChemBase ID: 70749
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: Nc1c(c(c(cc1)[N+](=O)[O-])C)C
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1C)C)N
• InChI: InChI=1S/C8H10N2O2/c1-5-6(2)8(10(11)12)4-3-7(5)9/h3-4H,9H2,1-2H3
• InChIKey: XXIWYZBTCKMAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80879-86-3
• MDL Number: MFCD00130024
• PubChem SID: 162036462
• PubChem CID: 7099035

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1110823
• LogD (pH = 7.4): 2.111146
• Log P: 2.111147
• Molar Refractivity: 47.1613 cm^3
• Polarizability: 16.876108 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%