2,6-dichloro-4-nitro(1,2,3,4,5,6-13C6)aniline

• ChemBase ID: 167023
• Molecular Formular: C6H4Cl2N2O2
• Molecular Mass: 212.97008903
• Monoisotopic Mass: 211.98511177
• SMILES: [13cH]1[13c]([13cH][13c]([13c]([13c]1Cl)N)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)[13c]1[13cH][13c](Cl)[13c]([13c]([13cH]1)Cl)N
• InChI: InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: BIXZHMJUSMUDOQ-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-nitro(1,2,3,4,5,6-^1^3C₆)aniline
• IUPAC Traditional name: 2,6-dichloro-4-nitro(1,2,3,4,5,6-^1^3C₆)aniline
• Synonyms: 2,6-Dichloro-4-nitrobenzenamine-13C6; 1-Amino-2,6-dichloro-4-nitrobenzene-13C6; 2,6-Dichloro-4-nitroaniline-13C6; AL 50-13C6; Allisan-13C6; Batran-13C; Bortran-13C6; Dicloran-13C6; Ditranil-13C6; NSC 218-13C6; Resisan-13C6; Dichloran-13C6

Database IDs

• PubChem SID: 162261156
• PubChem CID: 46781250

CALCULATED PROPERTIES

• Acid pKa: 15.440675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2923934
• LogD (pH = 7.4): 2.2923934
• Log P: 2.2923934
• Molar Refractivity: 47.6927 cm^3
• Polarizability: 17.297506 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D431752

A labelled component for pesticide formulations.

REFERENCES

• Konemann, H., et al.: Toxicology, 19, 229 (1981)
• Roelofs, W., et al.: Environ. Toxicol. Chem., 22, 1387 (1981)
• van de Meent, D., et al.: Environ. Toxicol. Chem., 24, 1573 (1981)
• Harbers, J., et al.: Environ. Sci. Technol., 40, 1573 (1981)