2,4-dimethyl-5-nitroaniline

• ChemBase ID: 57866
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(cc(c(cc1C)C)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(N)c(cc1C)C
• InChI: InChI=1S/C8H10N2O2/c1-5-3-6(2)8(10(11)12)4-7(5)9/h3-4H,9H2,1-2H3
• InChIKey: DUIOVGPUAJSYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5-nitroaniline
• IUPAC Traditional name: 2,4-dimethyl-5-nitroaniline
• Synonyms: (2,4-Dimethyl-5-nitrophenyl)amine; 5-Amino-2,4-dimethylnitrobenzene; 2,4-Dimethyl-5-nitroaniline

Database IDs

• CAS Number: 2124-47-2
• MDL Number: MFCD00025199
• PubChem SID: 162062629
• PubChem CID: 228007

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1107907
• LogD (pH = 7.4): 2.1111424
• Log P: 2.111147
• Molar Refractivity: 47.1613 cm^3
• Polarizability: 16.876143 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%