2552-45-6 (甲基 4-氯-3,5-二硝基苯酸,Methyl 4-Chloro-3,5-dinitrobenzoate)

快速询单

结构式：

甲基 4-氯-3,5-二硝基苯酸MOL文件

CAS号：

2552-45-6

中文名称：

甲基 4-氯-3,5-二硝基苯酸

英文名称：

Methyl 4-Chloro-3,5-dinitrobenzoate

分子式：

C₈H₅ClN₂O₆

分子量：

260.588101148605

甲基 4-氯-3,5-二硝基苯酸(2552-45-6)名称与标识符

名称

中文别名：

4-氯-3,5-二硝基苯甲酸甲酯;甲基 4-氯-3,5-二硝基苯酸;

英文别名：

Benzoic acid,4-chloro-3,5-dinitro-, methyl ester;METHYL 4-CHLORO-3,5-DINITROBENZOATE;4-Chlor-3,5-dinitro-benzoesaeure-methylester;4-chloro-3,5-dinitrobenzoic acid methyl ester;CS-0361862;NCIOpen2_002407;2552-45-6;4-Chloro-3,5-dinitro-benzoic acid methyl ester;SCHEMBL645817;NSC 56926;NSC-56926;92U5UH86LK;methyl-4-chloro-3,5-dinitro-benzoate;DTXSID10180221;Metyl 4-chloro-3,5-dinitrobenzoate;FT-0706767;Benzoic acid, 4-chloro-3,5-dinitro-, methyl ester;AKOS001581866;NSC56926;Methyl 4-chloro-3,5-dinitro-benzoate;

标识符

MDL：

MFCD00016986

InChIKey：

YJUFTUQWRBJBJN-UHFFFAOYSA-N

Inchi：

1S/C8H5ClN2O6/c1-17-8(12)4-2-5(10(13)14)7(9)6(3-4)11(15)16/h2-3H,1H3

SMILES：

ClC1=C(C=C(C(=O)OC)C=C1[N+](=O)[O-])[N+](=O)[O-]

甲基 4-氯-3,5-二硝基苯酸(2552-45-6)物化性质

实验特性

LogP : 2.98940
PSA : 117.94000
折射率 : 1.603
沸点 : 381.4°Cat760mmHg
闪点 : 184.5°C
密度 : 1.599

计算特性

精确分子量 : 259.98400
氢键供体数量 : 0
氢键受体数量 : 2
可旋转化学键数量 : 4
同位素质量 : 259.984
重原子数量 : 17
复杂度 : 314
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） : 2.8
拓扑分子极性表面积 : 118A^2

甲基 4-氯-3,5-二硝基苯酸(2552-45-6)相关文献

1. The Kr?hnke synthesis of benzo[a]indolizines revisited: towards small, red light emitters
Jaqueline S. A. Badaro,Beata Koszarna,Manon H. E. Bousquet,Erik T. Ouellette,Denis Jacquemin,Daniel T. Gryko Org. Chem. Front. 2022 9 1861
2. The stabilities of Meisenheimer complexes. Part 42. Kinetic studies of the reactions of methyl 3,5-dinitrobenzoate and of methyl 4-chloro-3,5-dinitrobenzoate with hydroxide ions in dimethyl sulphoxide–water mixtures. Competitive nucleophilic attack at aryl and carbonyl carbon atoms
Michael R. Crampton,Colin Greenhalgh J. Chem. Soc. Perkin Trans. 2 1986 873
3. 438. Bisbenzylisoquinolines. Part II. The synthesis of 5-(2-aminoethyl)-4′-carboxy-2 : 3-dimethoxydiphenyl ether
J. R. Crowder,M. F. Grundon,J. R. Lewis J. Chem. Soc. 1958 2142
4. S 43. The synthesis of thyroxine and related substances. Part II. The preparation of dinitrodiphenyl ethers
E. T. Borrows,J. C. Clayton,B. A. Hems,A. G. Long J. Chem. Soc. 1949 S190
5. Participation of o-carboxylate groups in aromatic nucleophilic substitution
R. Muthukrishnan,R. Kannan,S. Swaminathan J. Chem. Soc. Perkin Trans. 1 1973 2949
6. Electrophilic aromatic substitution. Part 37. Products of aromatic nitrations of some chloronitrobenzenes and substituted benzoic acids in solutions of dinitrogen pentaoxide and of nitronium salts in nitric acid
Roy B. Moodie,Andrew J. Sanderson,Richard Willmer J. Chem. Soc. Perkin Trans. 2 1991 645
7. 547. The synthesis of thyroxine and related substances. Part VII. The preparation of diphenyl ethers from 2 : 6-di-iodophenols
J. H. Barnes,E. T. Borrows,J. Elks,B. A. Hems,A. G. Long J. Chem. Soc. 1950 2824
8. Organic chemistry
J. Chem. Soc. Abstr. 1909 96 A449
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Joseph Miller,Vincent A. Williams N mechanism in aromatic compounds. Part IV.. Joseph Miller Vincent A. Williams J. Chem. Soc. 1953 1475
10. 158. The synthesis of thyroxine and related substances. Part XII. The preparation of some simple analogues of thyroxine
J. H. Barnes,J. Elks,F. F. Stephens,G. J. Waller J. Chem. Soc. 1953 764