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4-氯-3-硝基苯甲腈 | 939-80-0

4-氯-3-硝基苯甲腈
4-Chloro-3-nitrobenzonitrile
939-80-0
C7H3ClN2O2
182.563920259476
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:4-氯-3-硝基苯甲腈结构式
13655
名称和标识符
MDL MFCD00016987
InChIKey XBLPHYSLHRGMNW-UHFFFAOYSA-N
Inchi 1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
SMILES N#CC1C=C([N+](=O)[O-])C(Cl)=CC=1
BRN 1639111
别名信息
- 中文别名 -
  • 4-氯-3-硝基苯甲腈
  • 4-氯-3-硝基苯腈
  • 3-硝基-4-氯苯腈及合成技术
  • 4-Chloro-3-nitrobenzonitrile 4-氯-3-硝基苯甲腈
  • 4-氯-3-硝基苄腈
  • N-氰基二硫代亚胺碳酸二甲酯
  • 对氯间硝基苯甲腈
  • 3-硝基-4-氯苯甲腈
  • 3-硝基-4-氯苯腈
- 英文别名 -
  • 4-Chloro-3-nitrobenzonitrile
  • 3-Nitro-4-chlorobenzonitrile
  • 4-chloro-3-nitro-benzonitril
  • 2-chloro-5-cyanonitrobenzene
  • 4-Chloro-3-nitrobenzonitrile (ACI)
  • 2-Chloro-5-cyanonitrobenzene
  • 4-Chloro-3-nitrobenzenenitrile
  • 4-Cyano-2-nitro-1-chlorobenzene
物化性质
实验特性
LogP 2.64308
PSA 69.61000
折射率 1.5557 (estimate)
沸点 284.8 °C at 760 mmHg
熔点 98.0 to 102.0 deg-C
闪点 126℃
颜色与性状 未确定
溶解性 未确定
密度 1.6133 (rough estimate)
计算特性
精确分子量 181.98800
氢键供体数量 0
氢键受体数量 1
可旋转化学键数量 1
同位素质量 181.988305
重原子数量 12
复杂度 229
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)
互变异构体数量
表面电荷 0
拓扑分子极性表面积 69.6
国际标准相关数据
EINECS 213-364-2
海关数据
海关编码 2926909090
海关数据

中国海关编码:

2926909090

概述:

2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%

申报要素:

品名, 成分含量, 用途

Summary:

HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

合成路线

合成路线:1 步

反应条件:
参考文献:
Method for synthesizing 4-chloro-3-nitrobenzonitrile by utilizing microchannel reactor
, China, , ,

合成路线:1 步

参考文献:
Azo dyes
, Federal Republic of Germany, , ,

合成路线:1 步

参考文献:
Synthesis, crystal growth and structure of N-(4-cyano-2-nitrophenyl)-L-serine and investigation of SHG activity
Zhao, X. M.; Chen, X.; Cheng, L. B.; Hu, N. H.; Jia, H. Q.; et al, Molecular Crystals and Liquid Crystals Science and Technology, 1998, 325, 7-11

合成路线:1 步

反应条件:
参考文献:
4-(4-Methoxybenzylamino)-3-(5-nitro-4-thiocyanatopyrimidin-2-ylamino)benzonitrile, its preparation method and application for synthesis of 2-(6-cyanobenzimidazolyl)-5-nitro-pyrimidin-4-yl thiocyanate
, China, , ,

合成路线:1 步

反应条件:
参考文献:
Palladium-Catalyzed Cyanation of Aryl Halides Using Formamide and Cyanuric Chloride as a New "CN" Source
Niknam, Esmaeil; Panahi, Farhad ; Khalafi-Nezhad, Ali, European Journal of Organic Chemistry, 2020, 2020(18), 2699-2707

合成路线:1 步

反应条件:
参考文献:
Analogs of 1,5-bis(4-amidinophenoxy)pentane (pentamidine) in the treatment of experimental Pneumocystis carinii pneumonia
Tidwell, Richard R.; Jones, Susan Kilgore; Geratz, J. Dieter; Ohemeng, Kwasi A.; Cory, Michael; et al, Journal of Medicinal Chemistry, 1990, 33(4), 1252-7

合成路线:1 步

反应条件:
参考文献:
Palladium-Catalyzed Cyanation under Mild Conditions: A Case Study to Discover Appropriate Substrates among Halides and Pseudohalides
Rajendra, Merla Arjuna; Sunil, K.; Sajith, Ayyiliath Meleveetil; Joy, Muthipeedika Nibin; Bakulev, Vasiliy A.; et al, Synlett, 2020, 31(16), 1629-1633

合成路线:1 步

反应条件:
参考文献:
Green synthesis of nitriles using non-noble metal oxides-based nanocatalysts
Jagadeesh, Rajenahally V.; Junge, Henrik; Beller, Matthias, Nature Communications, 2014, 5,

合成路线:1 步

反应条件:
参考文献:
Preparation of pyrrolidine derivatives as antibacterial agents for treatment of infectious disease
, India, , ,

合成路线:1 步

反应条件:
参考文献:
A mild and efficient procedure for dehydration of primary carboxamides to nitriles by silyl sulfonyl polyphosphates
Rao, C. Someswara; Rambabu, M.; Srinivasan, P. S., Synthetic Communications, 1989, 19(7-8), 1431-6

合成路线:1 步

反应条件:
参考文献:
Immobilized palladium nanoparticles on a cyclodextrin-polyurethane nanosponge (Pd-CD-PU-NS): An efficient catalyst for cyanation reaction in aqueous media
Khajeh Dangolani, Soheila; Sharifat, Sara; Panahi, Farhad; Khalafi-Nezhad, Ali, Inorganica Chimica Acta, 2019, 494, 256-265

合成路线:1 步

反应条件:
参考文献:
Synthesis and structure-activity relationship of new cephalosporins with amino heterocycles at C-7. Dependence of the antibacterial spectrum and β-lactamase stability on the pKa of the C-7 heterocycle
Jung, F.; Delvare, C.; Boucherot, D.; Hamon, A.; Ackerley, N.; et al, Journal of Medicinal Chemistry, 1991, 34(3), 1110-16

合成路线:1 步

反应条件:
参考文献:
Alkaline Soil Degradation and Crop Safety of 5-Substituted Chlorsulfuron Derivatives
Wu, Lei ; Hua, Xue-Wen; Li, Yong-Hong; Wang, Zhong-Wen; Zhou, Sha; et al, Molecules, 2022, 27(10),

合成路线:1 步

反应条件:
参考文献:
Novel synthesis of 3,4-diaminobenzonitrile
Sun, Ya-wei; Duan, Gui-yun; Liu, Jun-zhi; Meng, Li-juan; Wang, Jian-wu, Huaxue Shiji, 2006, 28(2), 124-125

合成路线:1 步

反应条件:
参考文献:
Preparation of 3,4-difluorobenzonitrile
Wang, Xiaofeng; Chen, Hongbiao; Li, Chunming; Shen, Litao; Lin, Yuanbin, Zhongguo Yiyao Gongye Zazhi, 2008, 39(11), 814-815

合成路线:1 步

反应条件:
参考文献:
Microwave-assisted, solvent-free, one-pot synthesis of nitriles from aryl aldehydes on melamine formaldehyde as solid support
Rezaei, Ramin; Mohammadi, Mohammad Kazem; Rastin, Neda, Chinese Journal of Chemistry, 2010, 28(6), 993-996

合成路线:1 步

反应条件:
参考文献:
Development of highly active anti-Pneumocystis bisbenzamidines: insight into the influence of selected substituents on the in vitro activity
Maciejewska, D.; Zabinski, J.; Rezler, M.; Kazmierczak, P.; Collins, M. S.; et al, MedChemComm, 2017, 8(10), 2003-2011

合成路线:1 步

反应条件:
参考文献:
Imidazole derivative as antiviral agent and pharmaceutical application thereof
, China, , ,

合成路线:1 步

参考文献:
Structure-Activity Relationships of Alkyl- and Alkoxy-Substituted 1,4-Dihydroquinoxaline-2,3-diones: Potent and Systemically Active Antagonists for the Glycine Site of the NMDA Receptor
Cai, Sui Xiong; Kher, Sunil M.; Zhou, Zhang-Lin; Ilyin, Victor; Espitia, Stephen A.; et al, Journal of Medicinal Chemistry, 1997, 40(5), 730-738
相关文献
专业数据库参考
PubChemId 13655
参考资料
Reaxys RN 1639111
Beilstein 9(4)1227
化合物详情(旧版)

物理化学性质

熔点 98-100 ºC

产品用途

应用领域







上下游产品信息




化学品安全说明书(MSDS)



储运特性





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