N,3-dimethyl-4-nitroaniline

• ChemBase ID: 237308
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: [N+](=O)(c1c(cc(cc1)NC)C)[O-]
• Canonical SMILES: CNc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O2/c1-6-5-7(9-2)3-4-8(6)10(11)12/h3-5,9H,1-2H3
• InChIKey: GEELCTZCKMIRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12169124
• PubChem SID: 164293218
• PubChem CID: 14146034

CALCULATED PROPERTIES

• Acid pKa: 19.707067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8994236
• LogD (pH = 7.4): 1.8994294
• Log P: 1.8994296
• Molar Refractivity: 48.6177 cm^3
• Polarizability: 16.949768 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.451

Product Information

• Purity: 95%