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Benzene, 1-(bromoethynyl)-4-nitro-, is an organic compound with the chemical formula C8H4BrNO2. It is a derivative of benzene, featuring a nitro group at the 4-position and a bromoethynyl group at the 1-position. Benzene, 1-(bromoethynyl)-4-nitro- is characterized by its planar structure, with the nitro group and the bromoethynyl group attached to the benzene ring. It is a yellowish solid and is sensitive to light and heat, which can lead to decomposition. Due to its reactivity, it is typically stored in a cool, dark place and handled with care. The compound has potential applications in the synthesis of various organic molecules, particularly in the pharmaceutical and chemical industries, where it can serve as an intermediate in the preparation of more complex structures.

940-13-6

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940-13-6 Usage

Check Digit Verification of cas no

The CAS Registry Mumber 940-13-6 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 9,4 and 0 respectively; the second part has 2 digits, 1 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 940-13:
(5*9)+(4*4)+(3*0)+(2*1)+(1*3)=66
66 % 10 = 6
So 940-13-6 is a valid CAS Registry Number.

940-13-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name Benzene, 1-(2-bromoethynyl)-4-nitro-

1.2 Other means of identification

Product number -
Other names 1-Bromo-2-(p-nitrophenyl)acetylene

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:940-13-6 SDS

940-13-6Relevant academic research and scientific papers

Palladium-Catalyzed Carbonylation in the Synthesis of N-Ynonylsulfoximines

Ma, Ding,Wang, Chenyang,Kong, Deshen,Tu, Yongliang,Shi, Peng,Bolm, Carsten

supporting information, p. 1330 - 1334 (2021/01/26)

Palladium-catalyzed carbonylation reactions with Cr(CO)6 as carbonyl source are key for the preparation of N-ynonylsulfoximines from NH-sulfoximines and bromoalkynes. The couplings proceed at room temperature with a wide range of substrate combinations affording the corresponding products in good yields. (Figure presented.).

A Unified Approach for Divergent Synthesis of Heterocycles via TMSOTf-Catalyzed Formal [3+2] Cycloaddition of Electron-Rich Alkynes

Chen, Ping,Cao, Wei,Li, Xiangqian,Shi, Dayong

supporting information, p. 4789 - 4794 (2021/09/02)

We present a synthetic protocol for the construction of polysubstituted five-membered heterocycles via TMSOTf-catalyzed formal [3+2] cycloaddition of electron-rich alkynes, which features free from any metal, atom economy and water as the main by-product. Furthermore, alkenyl ether adduct has been verified as the key intermediate. Notably, by utilizing this approach, we can synthesize a broad range of polysubstituted furans, thiophenes and pyrroles, and extend this transformation to deliver fused-polyheterocycles. This reaction can be achieved on a gram scale and the corresponding products are intermediates for producing diverse potentially useful scaffolds. (Figure presented.).

Gold-Catalyzed C(sp2)?C(sp) Coupling by Alkynylation through Oxidative Addition of Bromoalkynes

Yang, Yangyang,Schie?l, Jasmin,Zallouz, Sirine,G?ker, Verena,Gross, Jürgen,Rudolph, Matthias,Rominger, Frank,Hashmi, A. Stephen K.

supporting information, p. 9624 - 9628 (2019/07/05)

A gold(I)-catalyzed cascade cyclization–alkynylation of allenoates using alkynyl bromide to generate β-alkynyl-γ-butenolides was investigated. Whereas alkynyl iodides afforded significant amounts of the homo-coupling of two lactone units, alkynyl bromides led to a selective reaction, and a broad functional group tolerance was observed. Under the optimized reaction conditions, it was possible to directly synthesize a large range of β-alkynyl-γ-butenolides in moderate to good yields without the need for any external oxidant.

A Micellar Catalysis Strategy for Amidation of Alkynyl Bromides: Synthesis of Ynamides in Water

Yang, Yunqin,Meng, Xiangtai,Zhu, Baolong,Jia, Ying,Cao, Xiaoji,Huang, Shenlin

supporting information, p. 1166 - 1169 (2019/01/04)

Copper-catalyzed amidation of alkynyl bromides can be carried out in water for the first time, which is made possible by a micellar catalysis strategy using rosin-based surfactant APGS-550-M. The surfactant can be easily prepared from natural abundant biomass, resin acids. Studies as to substrate scope and reaction aqueous medium recycling showcase the ease and sustainability of this technology.

Copper-catalyzed one-pot synthesis of alkynylphophonates

Song, Wang-Ze,Li, Jun-Hao,Li, Ming,He, Jun-Nan,Dong, Kun,Ullah, Karim,Zheng, Yu-Bin

supporting information, p. 697 - 703 (2019/02/16)

Copper is found to be an effective catalyst for the preparation of alkynylphophonates. A novel copper-catalyzed one-pot synthesis of alkynylphophonates from terminal alkynes and dialkyl phosphites is developed which involves the haloalkynes intermediates. This method provides a unique and alternative approach to the well-documented oxidative coupling or arylpropiolic acid strategies.

Nickel-Catalyzed Reductive 1,2-Dialkynylation of Alkenes Bearing an 8-Aminoquinoline Directing Group

Pan, Rui,Shi, Cong,Zhang, Dongquan,Tian, Yang,Guo, Songjin,Yao, Hequan,Lin, Aijun

supporting information, p. 8915 - 8920 (2019/11/14)

An unprecedented nickel-catalyzed reductive 1,2-dialkynylation of alkenes bearing an 8-aminoquinoline directing group has been developed. This method proceeded through a migratory insertion/reductive-coupling process under mild conditions with a wide substrate scope and good functional group tolerance, providing direct access to the synthetically flexible 1,5-diynes. Moreover, the 1,2-dialkynylation products could be further converted to borate-ester- or azide-functionalized 1,5-dienes, ditriazole, β-diyne primary amide, and trisubstituted benzene.

TsNBr2 promoted decarboxylative bromination of α,β-unsaturated carboxylic acids

Hazarika, Debojit,Phukan, Prodeep

supporting information, p. 4593 - 4596 (2018/11/23)

A rapid process for decarboxylative bromination of α,β-unsaturated carboxylic acids have been developed using N,N-dibromo-p-toluenesulfonamide (TsNBr2). Treatment of cinnamic acids with TsNBr2 in presence of potassium carbonate in acetonitrile produces corresponding β-bromostyrenes at room temperature. Exclusive formation of (E)-β-bromostyrenes was observed in a stereoselective manner within a very short period of time (5–15 min). This method was further extended for obtaining 1-bromoalkynes from corresponding propiolic acids. Instantaneous formation of bromoalkynes was observed when the reaction was carried out in presence of DBU as a base in acetonitrile at room temperature. A wide variety of cinnamic acids and propiolic acids could be converted to corresponding β-bromostyrenes and 1-bromoalkynes respectively under mild reaction condition with high to excellent yield.

Controlled Reactivity of 1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU) in the Selective Synthesis of 1-(Bromoethynyl)arenes

Krishna Moodapelly, Shiva,Sharma, Gangavaram V. M.,Ramana Doddi, Venkata

supporting information, p. 1535 - 1540 (2017/05/05)

The nucleophilic reactivity of 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) was completely controlled by the formation of monohydrate (DBU?H2O) in the synthesis of 1-(bromoethynyl)arenes from 1,1-dibromoalkenes. Differential reactivity of DBU in pr

Nucleophilic and electrophilic cyclization of N-alkyne-substituted pyrrole derivatives: Synthesis of pyrrolopyrazinone, pyrrolotriazinone, and pyrrolooxazinone moieties

Yenice, I??l,Basceken, Sinan,Balci, Metin

, p. 825 - 834 (2017/06/20)

Intramolecular nucleophilic and electrophilic cyclization of N-alkyne-substituted pyrrole esters is described. Efficient routes towards the synthesis of pyrrolopyrazinone, pyrrolotriazinone and pyrrolooxazinone have been developed. First, N-alkyne-substituted pyrrole ester derivatives were synthesized. Introduction of various substituents into the alkyne functionality was accomplished by a copper-catalyzed cross-coupling reaction. Nucleophilic cyclization of N-alkyne-substituted methyl 1H-pyrrole-2-carboxylates with hydrazine afforded the 6-exo-dig/6-endo-dig cyclization products depending on the electronic nature of the substituents attached to the alkyne. On the other hand, cyclization of N-alkyne-substituted methyl 1H-pyrrole-2-carboxylates with iodine only resulted in the formation of the 6-endo-dig cyclization product regardless of the substitution of the alkyne functionality.

Acetylenic Scaffolding with Subphthalocyanines

Gotfredsen, Henrik,Jevric, Martyn,Kadziola, Anders,Nielsen, Mogens Brondsted

, p. 17 - 21 (2016/01/20)

A new boron subphthalocyanine (SubPc) derivative with a terminal alkyne substituent on the central boron atom was prepared by substitution of a triflate at the boron atom with but-3-yn-1-ol. This compound was shown to be a versatile building block for metal-catalyzed coupling reactions, such as modified Glaser-Hay, Cadiot-Chodkiewicz, and Sonogashira reactions as well as the copper(I)-catalyzed azide-alkyne cycloaddition (CuAAC). For example, metal-catalyzed reactions provided access to a SubPc dimer containing a butadiyne bridging unit, two different SubPc-fullerene dyads as well as two cross-conjugated SubPc-tetraethynylethene (TEE) scaffolds. These TEEs containing two silyl-protected alkyne units are potential building blocks for further acetylenic scaffolding. The work shows how the axial position is post-functionalized in steps not involving a substitution reaction at the central boron atom, which is otherwise often used as the terminal step in axial functionalization of SubPcs.

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