2,5-dimethyl-4-nitroaniline

• ChemBase ID: 42629
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(c(cc(c(c1)N)C)[N+](=O)[O-])C
• Canonical SMILES: Cc1cc([N+](=O)[O-])c(cc1N)C
• InChI: InChI=1S/C8H10N2O2/c1-5-4-8(10(11)12)6(2)3-7(5)9/h3-4H,9H2,1-2H3
• InChIKey: PJAGNJQUIUEGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-4-nitroaniline
• IUPAC Traditional name: aniline, 2,5-dimethyl-4-nitro-
• Synonyms: 2,5-Dimethyl-4-nitroaniline; 4-Nitro-2,5-xylidine; 2-Amino-5-nitro-p-xylene

Database IDs

• CAS Number: 3139-05-7; 3460-29-5
• MDL Number: MFCD00025207
• PubChem SID: 162047392
• PubChem CID: 18963

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1111298
• LogD (pH = 7.4): 2.1111467
• Log P: 2.111147
• Molar Refractivity: 48.1655 cm^3
• Polarizability: 16.875889 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%