273-59-6 (1,2,3-苯并恶二唑（6CI，8CI，9CI）,1,2,3-Benzoxadiazole(6CI,8CI,9CI))

快速询单

结构式：

1,2,3-苯并恶二唑（6CI，8CI，9CI）MOL文件

CAS号：

273-59-6

中文名称：

1,2,3-苯并恶二唑（6CI，8CI，9CI）

英文名称：

1,2,3-Benzoxadiazole(6CI,8CI,9CI)

分子式：

C₆H₄N₂O

分子量：

120.10876083374

1,2,3-苯并恶二唑（6CI，8CI，9CI）(273-59-6)名称与标识符

名称

英文别名：

1,2,3-Benzoxadiazole(6CI,8CI,9CI);1,2,3-Benzoxadiazole;benzoxadiazole;273-59-6;SCHEMBL35607;DTXSID40181746;

标识符

InChIKey：

SLLFVLKNXABYGI-UHFFFAOYSA-N

Inchi：

1S/C6H4N2O/c1-2-4-6-5(3-1)7-8-9-6/h1-4H

SMILES：

O1C2C=CC=CC=2N=N1

1,2,3-苯并恶二唑（6CI，8CI，9CI）(273-59-6)物化性质

实验特性

PSA : 38.92
折射率 : 1.619
沸点 : 186°C at 760 mmHg
闪点 : 70.8°C
密度 : 1.294

计算特性

精确分子量 : 120.03242
氢键供体数量 : 0
氢键受体数量 : 3
可旋转化学键数量 : 0
同位素质量 : 120.032
重原子数量 : 9
复杂度 : 107
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 1.3
互变异构体数量 : 无
表面电荷 : 0
拓扑分子极性表面积 : 38.9Å²

1,2,3-苯并恶二唑（6CI，8CI，9CI）(273-59-6)相关文献

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