2-chloro(2H4)pyridine

• ChemBase ID: 164652
• Molecular Formular: C5H4ClN
• Molecular Mass: 113.54496
• Monoisotopic Mass: 113.00322681
• SMILES: c1ccnc(c1)Cl
• Canonical SMILES: Clc1ccccn1
• InChI: InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H
• InChIKey: OKDGRDCXVWSXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro(^2H₄)pyridine
• IUPAC Traditional name: 2-chloro(^2H₄)pyridine
• Synonyms: o-Chloropyridine-d4; α-Chloropyridine-d4; NSC 4649-d4; 2-Chloropyridine-d4

Database IDs

• PubChem SID: 162258787
• PubChem CID: 23658887

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5797772
• LogD (pH = 7.4): 1.579795
• Log P: 1.5797952
• Molar Refractivity: 29.7672 cm^3
• Polarizability: 11.376222 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - C380607

Labelled 2-Chloropyridine (C380605). (2-CPY) has been identified as a trace organic chemical in process streams, wastewater and even drinking water. Furthermore, it appears to be formed as a secondary pollutant during the decomposition of specific insect

REFERENCES

• Demsia, G., et al.: Mutat. Res., 634, 32 (2007)
• Stapleton, D., et al.: Water Res., 43, 3964 (2007)