3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 33492
• 分子式: C8H6ClN3O
• 平均质量: 195.60574
• 单一同位素质量: 195.01993951
• SMILES: n1c(noc1CCl)c1cnccc1
• Canonical SMILES: ClCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C8H6ClN3O/c9-4-7-11-8(12-13-7)6-2-1-3-10-5-6/h1-3,5H,4H2
• InChIKey: RGRRKYQLLSVYGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 3-[5-(Chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine; 3-(5-Chloromethyl-1,2,4-oxadiazol-3-yl)pyridine; 3-[5-(Chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine

登记号

• CAS号: 15328-03-7
• MDL号: MFCD00264506
• PubChem SID: 160996799
• PubChem CID: 16227325

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6946161
• LogD (pH = 7.4): 1.7003194
• Log P: 1.7003927
• 摩尔折射率: 59.1222 cm^3
• 极化性: 18.534386 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 87 - 89°C
• 疏水性(logP): 0.751

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6ClN3O

详细说明

Sigma Aldrich - CBR00508

Other Notes
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