2,4,5-trichlorobenzene-1,3-dicarbonitrile

• ChemBase ID: 178931
• Molecular Formular: C8HCl3N2
• Molecular Mass: 231.46594
• Monoisotopic Mass: 229.92053108
• SMILES: c1(cc(c(c(c1Cl)C#N)Cl)C#N)Cl
• Canonical SMILES: N#Cc1cc(Cl)c(c(c1Cl)C#N)Cl
• InChI: InChI=1S/C8HCl3N2/c9-6-1-4(2-12)7(10)5(3-13)8(6)11/h1H
• InChIKey: GGTVBOHNZPIICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trichlorobenzene-1,3-dicarbonitrile
• IUPAC Traditional name: 2,4,5-trichlorobenzene-1,3-dicarbonitrile
• Synonyms: 2,4,5-Trichloroisophthalonitrile; 2,5,6-Trichloro-1,3-dicyanobenzene; 6-Dechloro Chlorothalonil; 2,4,5-Trichloro-1,3-benzenedicarbonitrile

Database IDs

• CAS Number: 23039-03-4
• PubChem SID: 164234841
• PubChem CID: 3015146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4975722
• LogD (pH = 7.4): 3.4975722
• Log P: 3.4975722
• Molar Refractivity: 51.9156 cm^3
• Polarizability: 19.832602 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T773850

2,4,5-Trichloro-1,3-benzenedicarbonitrile is a degradation product of Chlorothalonil (C411250).

REFERENCES

• Bakke, J., et al.: Science, 210, 433 (1980)
• Aschbacher, P., et al.: Xenobiotica, 17, 1047 (1980)
• Chadwick, R., et al.: Drug Metab. Dispos., 24, 425 (1980)
• Wallin, A., et al.: Toxicol. Pathol., 21, 443 (1980)