2-(2H3)methyl-4-nitroaniline

• ChemBase ID: 174038
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1cc(cc(c1N)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C)N
• InChI: InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3
• InChIKey: XTTIQGSLJBWVIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-4-nitroaniline
• IUPAC Traditional name: 2-(^2H₃)methyl-4-nitroaniline
• Synonyms: 2-Methyl-4-nitro-benzenamine-d3; 4-Nitro-o-toluidine-d3; 1-Amino-2-methyl-4-nitrobenzene-d3; 2-Amino-1-methyl-5-nitrobenzene-d3; 2-Amino-5-nitrotoluene-d3; 2-Methyl-4-nitrobenzenamine-d3; 2-Methyl-4-nitrophenylamine-d3; Fast Red RL Base-d3; 2-Methyl-4-nitroaniline-d3

Database IDs

• PubChem SID: 164229948
• PubChem CID: 71750487

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5977159
• LogD (pH = 7.4): 1.5977253
• Log P: 1.5977254
• Molar Refractivity: 43.1243 cm^3
• Polarizability: 15.190976 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - M323547

A red azoic dye.

REFERENCES

• Hoover, K., et al.: Chem. Res. Toxicol., 18, 1497 (2005)
• Altenburger, R., et al.: Environ. Toxicol. Chem., 24, 324 (2005)
• Gonzalez, M., et al.: Bioorg. Med. Chem., 13, 1775 (2005)