603-13-4 ((1,2,3-Trinitrobenzene)

快速询单

结构式：

1,2,3-TrinitrobenzeneMOL文件

CAS号：

603-13-4

英文名称：

1,2,3-Trinitrobenzene

分子式：

C₆H₃N₃O₆

分子量：

213.104521036148

1,2,3-Trinitrobenzene(603-13-4)名称与标识符

名称

英文别名：

1,2,3-trinitrobenzene;CHEBI:48114;UNII-SPX6MW5XHL;DTXSID40209050;Benzene, 1,2,3-trinitro-;603-13-4;SCHEMBL118464;Q20650176;1,2,3-Trinitrobenzol;ONOWMDPHGJEBAZ-UHFFFAOYSA-N;DTXCID60131541;SPX6MW5XHL;

标识符

InChIKey：

ONOWMDPHGJEBAZ-UHFFFAOYSA-N

Inchi：

1S/C6H3N3O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H

SMILES：

[O-][N+](C1C(=CC=CC=1[N+](=O)[O-])[N+](=O)[O-])=O

1,2,3-Trinitrobenzene(603-13-4)物化性质

计算特性

精确分子量 : 213.00218482Da
氢键供体数量 : 0
氢键受体数量 : 6
可旋转化学键数量 : 0
同位素质量 : 213.00218482Da
重原子数量 : 15
复杂度 : 267
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） : 1.5
拓扑分子极性表面积 : 137Å²

1,2,3-Trinitrobenzene(603-13-4)相关文献

1. 607. The mechanism of displacement reactions. Part III. Kinetics of the reactions of the four 2-halogeno-1,3-dinitrobenzenes and 1,2,3-trinitrobenzene with aniline in ethanol
R. E. Parker,T. O. Read J. Chem. Soc. 1962 3149
2. Index of subjects
J. Chem. Soc. Abstr. 1916 110 ii753
3. Formula index
J. Chem. Soc. Trans. 1916 109 1379
4. Interaction of polynitro-compounds with aromatic hydrocarbons and bases. Part. XII. Complexes of N-alkylated anilines with s-trinitrobenzene and s-trinitrotoluene
R. Foster,D. Ll Hammick J. Chem. Soc. 1954 2685
5. Tuning the synthesis of a dinitroaromatic towards a new trinitroaromatic stabilized energetic material
Olivier Siri,Pierre Braunstein New J. Chem. 2005 29 75
6. CI.—Additive compounds of s-trinitrobenzene with amino-derivatives of complex aromatic hydrocarbons
Shunker Trimbak Cadre,John Joseph Sudborough J. Chem. Soc. Trans. 1916 109 1349
7. CXXVIII.—Additive compounds of s-trinitrobenzene and alkylated arylamines
Harold Hibbert,John J. Sudborough J. Chem. Soc. Trans. 1903 83 1334
8. Oxidation of nitrobenzofuroxans
Joseph H. Boyer,Chorngbao Huang J. Chem. Soc. Chem. Commun. 1981 365
9. XXIX.—Additive compounds of s-trinitrobenzene with heterocyclic compounds containing nitrogen in the ring
Sosale Garalapury Sastry J. Chem. Soc. Trans. 1916 109 270
10. LIII.—Additive compounds of s-trinitrobenzene with arylamines. Combination as affected by the constitution of the arylamine
John Joseph Sudborough,Stanley Hoskings Beard J. Chem. Soc. Trans. 1910 97 773