97645-24-4 ((1,3,3-trinitroazetidine)

快速询单

结构式：

1,3,3-trinitroazetidineMOL文件

CAS号：

97645-24-4

英文名称：

1,3,3-trinitroazetidine

分子式：

C₃H₄N₄O₆

分子量：

192.08705997467

1,3,3-trinitroazetidine(97645-24-4)名称与标识符

名称

英文别名：

1,3,3-trinitroazetidine;azetidine, 1,3,3-trinitro-;LogP;TRAZ;SCHEMBL436830;DTXSID20913764;DTXCID601342764;Q2453524;DB-201292;TNAZ [MI];1,3,3-Trinitro-azetidine;ZCRYIJDAHIGPDQ-UHFFFAOYSA-N;41T9FAH22H;TNAZ;TNAZ cpd;97645-24-4;UNII-41T9FAH22H;

标识符

InChIKey：

ZCRYIJDAHIGPDQ-UHFFFAOYSA-N

Inchi：

1S/C3H4N4O6/c8-5(9)3(6(10)11)1-4(2-3)7(12)13/h1-2H2

SMILES：

[O-][N+](C1(CN(C1)[N+](=O)[O-])[N+](=O)[O-])=O

1,3,3-trinitroazetidine(97645-24-4)物化性质

实验特性

折射率 : 1.604
沸点 : 523.627°C at 760 mmHg
熔点 : 100-101°
闪点 : 270.48°C
密度 : 1.84 g/cm3

计算特性

精确分子量 : 192.01308386Da
氢键供体数量 : 0
氢键受体数量 : 7
可旋转化学键数量 : 0
同位素质量 : 192.01308386Da
重原子数量 : 13
复杂度 : 249
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） : 0.1
拓扑分子极性表面积 : 141Å²

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