3,7-dichloroquinoline

• ChemBase ID: 167161
• Molecular Formular: C9H5Cl2N
• Molecular Mass: 198.0487
• Monoisotopic Mass: 196.97990453
• SMILES: c12c(cc(cn1)Cl)ccc(c2)Cl
• Canonical SMILES: Clc1cnc2c(c1)ccc(c2)Cl
• InChI: InChI=1S/C9H5Cl2N/c10-7-2-1-6-3-8(11)5-12-9(6)4-7/h1-5H
• InChIKey: SLJNJMNYSNPHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dichloroquinoline
• IUPAC Traditional name: 3,7-dichloroquinoline
• Synonyms: 3,7-Dichloroquinoline

Database IDs

• CAS Number: 152210-25-8
• PubChem SID: 162261294
• PubChem CID: 18398614

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3389227
• LogD (pH = 7.4): 3.338989
• Log P: 3.3389897
• Molar Refractivity: 49.5889 cm^3
• Polarizability: 20.680265 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D435915

3,7-Dichloroquinoline is a photolysis product of the herbicide quinclorac in rice fields.

REFERENCES

• Wang, Y. et al.: HUan. Kex. Xue., 12, 261 (1992)
• Lue, Z. et al.: J. Environ. Sci. Health Pest. Food. Cont. Agric. Wastes, B38, 771 (1992)