CAS 97-00-7|CDNB|2,4-二硝基氯苯|1-Chloro-2,4-dinitrobenzene|1-氯-2,4-二硝基苯|DNCB|dinitrochlorobenzene|6-Chloro-1,3-dinitrobenzene|1-chloro-2,4-dinitrobenzene|1-CHLORO-2,4-DINITROBENZENE PRACTICAL ...

基本信息

化学结构

分子式

C₆H₃ClN₂O₄

分子量

202.55202

精确质量

201.97813427

电荷

InChI

InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

InChIKey

VYZAHLCBVHPDDF-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl

Isomeric Smiles

Clc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]

计算属性

JChem

Acid pKa

19.2014

质子受体

质子供体

LogD (pH = 5.5)

2.457259

LogD (pH = 7.4)

2.457259

Log P

2.457259

摩尔折射率

43.5038

极化性

16.25405

极化表面积

86.28

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

2,4-二硝基氯苯1-氯-2,4-二硝基苯CDNB1-Chloro-2,4-dinitrobenzene1-CHLORO-2,4-DINITROBENZENE PRACTICAL GRADE4-Chloro-1,3-DinitrobenzeneDinitrochlorobenzolDNCB6-Chloro-1,3-dinitrobenzene2,4-Dinitrochlorobenzene1-CHLORO-2,4-DINITROBENZENE2,4-Dinitrophenyl chloride2,4-DinitrochlorobenzeneChlorodinitrobenzene1-Chloro-2,4-dinitrobenzene2,4-Dinitrochlorobenzene 98%Dinitrochlorobenzene

IUPAC传统名

dinitrochlorobenzene Cdnb

IUPAC标准名

1-chloro-2,4-dinitrobenzene

名称和标识

数据登录号

EC号

202-551-4

MDL号

MFCD00007075

PubChem SID

2484836224854237162043205

CAS号

97-00-7

默克索引号

142136

Beilstein号

613161

PubChem CID

维基百科标题

2,4-Dinitrochlorobenzene

Chemspider ID

数据登录号

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

暂无数据

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描述信息

MP Biomedicals

02150612

Practical Grade
Purity: 95%
Sensitizing agent that induces allergic contact dermatitis.

02150611

Purity: 99%
Reported to be a substrate for glutathione S-transferases¹ and used to form o-DNP-tyrosine derivatives.²

05201206

MP Biomedicals Rare Chemical collection

Wikipedia

2,4-Dinitrochlorobenzene

Sigma Aldrich

237329

包装
10, 50 g in glass bottle

138630

包装
2 kg in glass bottle
5, 100, 500 g in glass bottle

24440

Other Notes
用于由吡啶合成戊烯二醛衍生物的活化剂1

描述信息

参考文献

PubChem文献

数据源提供

• Biochem J. , 39 : 507 (1945).

• Biochem J. ,189 : 135 (1980).

• J. Invest. Dermatol. , 62 : 2 (1974).

• Ammonia/ammonium acetate to give 2,4-dinitroaniline: Org. Synth. Coll., 2, 221 (1943); or with ammonia gas in toluene in the presence of TBAB which improves the solubility of ammonia in the organic medium and accelerates the reaction: J. Chem. Soc., Chem. Commun., 1267 (1987). Benzyl mercaptan to give the thioether: Org. Synth. Coll., 5, 474 (1973). Iodide ion to give 2,4-dinitro-1-iodobenzene: Org. Synth. Coll., 5, 478 (1973). Nitrite in toluene (phase-transfer) to give 1,2,4-trinitrobenzene (caution!): J. Org. Chem., 56, 4967 (1991).

• The doubly-activated chloro-substituent is readily displaced by nucleophiles, e.g.:

参考文献

生物活性

PubChem BioAssay

生物活性