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Propargyl benzoate 98, also known as 1-phenylprop-2-yn-1-yl benzoate, is an organic compound characterized by the presence of a propargyl group (an alkyne group with three carbon atoms) attached to a benzoate moiety. This unique structure endows it with versatile chemical properties, making it a valuable intermediate in the synthesis of various organic compounds and materials.

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  • 6750-04-5 Structure
  • Basic information

    1. Product Name: PROPARGYL BENZOATE 98
    2. Synonyms: 2-Propynyl benzoate;PROPARGYL BENZOATE 98;Prop-2-yn-1-yl benzoate;Propargyl benzoate 98%
    3. CAS NO:6750-04-5
    4. Molecular Formula: C10H8O2
    5. Molecular Weight: 160.16932
    6. EINECS: N/A
    7. Product Categories: C10 to C11;Carbonyl Compounds;Esters
    8. Mol File: 6750-04-5.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 225-226 °C(lit.)
    3. Flash Point: >230 °F
    4. Appearance: /liquid
    5. Density: 1.106 g/mL at 25 °C(lit.)
    6. Vapor Pressure: 0.0113mmHg at 25°C
    7. Refractive Index: n20/D 1.5320(lit.)
    8. Storage Temp.: 2-8°C
    9. Solubility: N/A
    10. CAS DataBase Reference: PROPARGYL BENZOATE 98(CAS DataBase Reference)
    11. NIST Chemistry Reference: PROPARGYL BENZOATE 98(6750-04-5)
    12. EPA Substance Registry System: PROPARGYL BENZOATE 98(6750-04-5)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany: 3
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 6750-04-5(Hazardous Substances Data)

6750-04-5 Usage

Uses

Used in Polymer Synthesis:
Propargyl benzoate 98 is used as a monomer in the preparation of amphiphilic graft copolymers of poly(ε-caprolactone) (PCL). The incorporation of propargyl benzoate into the polymer backbone allows for the creation of copolymers with both hydrophobic and hydrophilic segments, which can self-assemble into micelles or other nanostructures in aqueous media. These amphiphilic copolymers have potential applications in drug delivery, tissue engineering, and other biomedical fields.
In the pharmaceutical industry, propargyl benzoate 98 can be used as a key intermediate in the synthesis of various drug candidates, particularly those with potential anticancer, antiviral, or anti-inflammatory properties. The presence of the propargyl group allows for further functionalization and modification of the molecule, enabling the development of new and improved therapeutic agents.
Additionally, propargyl benzoate 98 can be used as a building block in the synthesis of various organic compounds, such as natural products, agrochemicals, and specialty chemicals. Its unique structure and reactivity make it a valuable tool for organic chemists in the design and synthesis of novel and complex molecules.

Check Digit Verification of cas no

The CAS Registry Mumber 6750-04-5 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 6,7,5 and 0 respectively; the second part has 2 digits, 0 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 6750-04:
(6*6)+(5*7)+(4*5)+(3*0)+(2*0)+(1*4)=95
95 % 10 = 5
So 6750-04-5 is a valid CAS Registry Number.
InChI:InChI=1/C10H8O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h1,3-7H,8H2

6750-04-5 Well-known Company Product Price

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  • Alfa Aesar

  • (H53444)  Propargyl benzoate, 98%   

  • 6750-04-5

  • 5g

  • 459.0CNY

  • Detail
  • Alfa Aesar

  • (H53444)  Propargyl benzoate, 98%   

  • 6750-04-5

  • 25g

  • 1832.0CNY

  • Detail

6750-04-5SDS

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 Prop-2-yn-1-yl benzoate

1.2 Other means of identification

Product number -
Other names Propargyl benzoate

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:6750-04-5 SDS

6750-04-5Relevant articles and documents

Antitumor-active cobalt-alkyne complexes derived from acetylsalicylic acid: Studies on the mode of drug action

Ott, Ingo,Schmidt, Kathrin,Kircher, Brigitte,Schumacher, Petra,Wiglenda, Thomas,Gust, Ronald

, p. 622 - 629 (2005)

Cobalt-alkyne complexes are drugs with remarkable cytotoxicity. From the complexes tested up to now we selected the aspirin derivative [2-acetoxy-(2-propynyl)benzoate]hexacarbonyl-dicobalt (Co-ASS) as the lead compound. To get more insight into the mode o

New ursolic acid derivatives bearing 1,2,3-triazole moieties: design, synthesis and anti-inflammatory activity in vitro and in vivo

Bai, Xue-Qian,Cao, Li-Ting,Li, Chun-Shi,Sun, Si-Mei,Zhang, Tian-Yi,Zhao, Dong-Hai

, (2021/06/07)

Abstract: In order to discover novel anti-inflammatory agents, three series of compounds obtained by appending 1,2,3-triazole moieties on ursolic acid were designed and synthesized. All compounds have been screened for their anti-inflammatory activity by using an ear edema model. The potent anti-inflammatory compound was subjected to in vitro cyclooxygenase COX-1/COX-2 inhibition assays. In general, the derivatives were found to be potent anti-inflammatory activity. Especially, the compound 11b exhibited the strongest activity of all of the compounds prepared, with 82.81% inhibition after intraperitoneal administration, which was better than celecoxib as a positive control. Molecular docking results unclose the rationale for the interaction of the compound 11b with COX-2 enzyme. Further studies revealed that compound 11b exhibited effective COX-2 inhibitory activity, with half-maximal inhibitor concentration (IC50) value of 1.16?μM and selectivity index (SI = 64.66) value close to that of celecoxib (IC50 = 0.93?μM, SI = 65.47). Taken together, these results could suggest a promising chemotype for development of new COX-2-targeting anti-inflammatory agent. Graphic abstract: [Figure not available: see fulltext.]

Synthesis of chloroesters by the reaction of ethers with acyl chlorides catalyzed by ZnO

Tang, Yuqi,Feng, Chengliang,Yang, Wanfeng,Ji, Min,Wang, Wei,Chen, Junqing

, p. 1 - 8 (2020/07/13)

An efficient method for the synthesis of chloroesters by the reaction of ethers with acyl chlorides catalyzed by nano-ZnO under solvent-free condition at room temperature was described. The method is compatible with a range of ethers including tricyclic ethers, tetracyclic ethers, pentacyclic ethers and hexacyclic ethers and have afforded the products with moderate to good yields. The ZnO could be reused up to three times and the product yield after three cycles is 87%.

Pd/Cu-Catalyzed Vinylation of Terminal Alkynes with (2-Bromoethyl)diphenylsulfonium Triflate

Ming, Xiao-Xia,Wu, Shuai,Tian, Ze-Yu,Song, Jia-Wei,Zhang, Cheng-Pan

supporting information, p. 6795 - 6800 (2021/09/08)

The potential of (2-bromoethyl)diphenylsulfonium triflate to be a powerful vinylation reagent was determined by the Sonogashira cross-coupling reactions with terminal alkynes. The vinylation proceeded smoothly at 25 °C under Pd/Cu catalysis to afford a variety of 1- and 2-unsubstituted 1,3-enynes in moderate to excellent yields. This protocol represents the first application of (2-haloethyl)diphenylsulfonium triflate as a CH═CH2 transfer source in organic synthesis.

Novel ferrocene-based 1,2,3-triazolyl compounds: Synthesis, anti-migration properties and catalytic effects on oxidizers during combustion

Cheng, Wenqian,Shi, Xiaoling,Zhang, Yu,Jian, Yajun,Zhang, Guofang

, (2019/12/26)

To tackle high-migratory and high-volatility problem of marketed neutral ferrocene-based burning rate catalysts, twenty-one ferrocene-based 1,2,3-triazolyl compounds (Fc-TAZs) were synthesized by click reaction and characterized completely by NMR, FT-IR,

The bioisosteric modification of pyrazinamide derivatives led to potent antitubercular agents: Synthesis via click approach and molecular docking of pyrazine-1,2,3-triazoles

Reddyrajula, Rajkumar,Dalimba, Udayakumar

supporting information, (2019/12/24)

Tuberculosis remains as a major public health risk which causes the highest mortality rate globally and an improved regimen is required to treat the drug-resistant strains. Pyrazinamide is a first-line antitubercular drug used in combination therapy with other anti-TB drugs. Herein, we describe the modification of pyrazinamide structure using bioisosterism and rational approaches by incorporating the 1,2,3-triazole moiety. Three sets of pyrazine-1,2,3-triazoles (3a-o, 5a-o and 9a-l) are designed, synthesized and evaluated for their in vitro inhibitory potency against mycobacterium tuberculosis H37Rv. The pyrazine-1,2,3-triazoles synthesized through the bioisosteric modification displayed improved activity as compared to rationally modified pyrazine-1,2,3-triazoles. Among 42 title compounds, seven derivatives demonstrated significant anti-tubercular activity with the MIC of 1.56 μg/mL, which are two-fold more potent than the parent compound pyrazinamide. Further, the synthesized pyrazinamide analogs demonstrated moderate inhibition activity against several bacterial strains and possessed an acceptable in vitro cytotoxicity profile as well. Additionally, the activity profile of pyrazine-1,2,3-triazoles was validated by performing the molecular docking studies against the Inh A enzyme. Furthermore, in silico ADME prediction revealed good oral bioavailability for the potent molecules.

Enantioselective Addition of Alkynyl Esters and Ethers to Aldehydes Catalyzed by a Cyclopropyl Amino Alcohol Based Zinc Catalyst

Bian, Qinghua,Li, Fengqi,Li, Shuoning,Ma, Sijie,Walsh, Patrick J.,Wang, Lifeng,Wang, Min,Zhong, Jiangchun,Zhou, Yun

supporting information, p. 60 - 64 (2019/12/30)

A novel and highly enantioselective synthesis of hydroxyalkynyl esters and ethers through the asymmetric addition of alkynyl esters or ethers to aldehydes promoted by a cyclopropyl amino alcohol based zinc catalyst has been developed. The method afforded a library of new enantioenriched hydroxyalkynol esters and ethers (up to 93percent yield; 95percent ee), and it was compatible with a broad range of functional groups. Moreover, it could be used in the synthesis of carbon-chain-elongated enantioenriched hydroxyalkynol esters and (2 R,5 R)-musclide-A1, a cardiotonic potentiating principle from musk.

Synthesis of Cyclopenta[b]indoles via a Formal [3+2] Cyclization of N-Sulfonyl-1,2,3-triazoles and Indoles

Duan, Shengguo,Zhang, Wan,Hu, Yuntong,Xu, Ze-Feng,Li, Chuan-Ying

supporting information, p. 3570 - 3575 (2020/08/05)

Annulation of benzoxy-tethered N-sulfonyl-1,2,3-triazoles and indoles has been developed in this paper, providing an efficient and convenient access to valuable cyclopenta[b]indoles in moderate to good yields. α,β-Unsaturated imine, which generated in situ from denitrogenation and 1,2-OBz migration of triazole, provided three carbons for the formal [3+2] cyclization reaction for the first time. (Figure presented.).

Fischer Carbene Pentannulation with Alkynes Having Adjacent Carbonate or Acyloxy Groups: Synthesis of 3-Substituted 1-Indanones

Bhattacharyya, Shubhankar,Chavan, Vijay P.,Fernandes, Rodney A.,Gholap, Sachin P.,Saiyed, Akeel S.

supporting information, p. 3438 - 3443 (2020/04/20)

Various aryl Fischer carbenes reacted with alkynes having adjacent acyloxy or carbonate groups to regioselectively deliver 3-substituted 1-indanones. The acyloxy or carbonate group probably coordinates with the Cr metal to give a tetra-coordinated chromium complex forming a six-membered ring that retards CO insertion for ketene formation, which is required for benzannulation. Alternatively, the ortho position aryl ring attack results in pentannulation, providing regioselectively 3-substituted 1-indanones. The method is extended to the synthesis of the core structure of 3-epi-mutisianthol.

Regioselective synthesis, antibacterial, and antioxidant activities of ester-linked 1,4-disubstituted 1,2,3-triazoles

Kaushik,Sangwan, Jyoti

, p. 807 - 819 (2020/05/18)

Abstract: Synthesis of ester-linked 1,4-disubstituted 1,2,3-triazoles was carried out in water through cycloaddition between benzoic acid prop-2-yn-1-yl esters and aromatic azides using cellulose-supported cuprous iodide nanoparticles. Structures of all t

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