7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridine

• ChemBase编号: 54442
• 分子式: C7H6ClNO2
• 平均质量: 171.58104
• 单一同位素质量: 171.00870612
• SMILES: c1(cnc2c(c1)OCCO2)Cl
• Canonical SMILES: Clc1cc2OCCOc2nc1
• InChI: InChI=1S/C7H6ClNO2/c8-5-3-6-7(9-4-5)11-2-1-10-6/h3-4H,1-2H2
• InChIKey: OBBRXSOOGSZXCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridine
• IUPAC传统名: 7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridine
• 别名: 7-Chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine; 7-Chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

登记号

• MDL号: MFCD18374089
• PubChem SID: 162059205
• PubChem CID: 50988856

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4672006
• LogD (pH = 7.4): 1.467208
• Log P: 1.4672081
• 摩尔折射率: 39.9768 cm^3
• 极化性: 15.708277 Å^3
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C7H6ClNO2

详细说明

Sigma Aldrich - ADE000042

Other Notes
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