2-chloro(2H4)pyridine

• ChemBase编号: 164652
• 分子式: C5H4ClN
• 平均质量: 113.54496
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-chloro(^2H₄)pyridine
• IUPAC传统名: 2-chloro(^2H₄)pyridine
• 别名: o-Chloropyridine-d4; α-Chloropyridine-d4; NSC 4649-d4; 2-Chloropyridine-d4

登记号

• PubChem SID: 162258787
• PubChem CID: 23658887

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.5797772
• LogD (pH = 7.4): 1.579795
• Log P: 1.5797952
• 摩尔折射率: 29.7672 cm^3
• 极化性: 11.376222 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Light Yellow Oil

详细说明

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

参考文献

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