Propargyl benzenesulfonate

Base Information

• Chemical Name: Propargyl benzenesulfonate
• CAS No.: 6165-75-9
• Molecular Formula: C9H8O3S
• Molecular Weight: 196.227
• Hs Code.: 2905290000
• European Community (EC) Number: 228-203-1
• UNII: JZ37EVH5NA
• DSSTox Substance ID: DTXSID10884232
• Nikkaji Number: J211.432A
• Wikidata: Q72502283
• Mol file: 6165-75-9.mol

Synonyms:Propargyl benzenesulfonate;6165-75-9;Prop-2-yn-1-yl benzenesulfonate;prop-2-ynyl benzenesulfonate;2-Propyn-1-ol, 1-benzenesulfonate;C9H8O3S;MFCD00013459;Prop-2-ynyl benzenesulphonate;EINECS 228-203-1;Propargylbenzenesulfonate;2-propynyl benzenesulfonate;JZ37EVH5NA;SCHEMBL254799;2-Propyn-1-yl benzenesulfonate;2-(prop-2-ynyl)benzenesulfonate;Propargyl benzenesulfonate, 96%;AMY3505;DTXSID10884232;Benzenesulfonic acid propargyl ester;AKOS005206714;CS-W010595;SB17961;AC-33573;MS-20649;SY106411;A8544;FT-0622650;2-Chloro-4-[1,2,4]triazol-4-yl-benzoicacid;D70393;J-802278

Chemical Property of Propargyl benzenesulfonate

Chemical Property:

• Vapor Pressure: 0.000377mmHg at 25°C
• Melting Point: -30 °C(lit.)
• Refractive Index: n20/D 1.525(lit.)
• Boiling Point: 327.8 °C at 760 mmHg
• Flash Point: 150.9 °C
• PSA: 51.75000
• Density: 1.271 g/cm³
• LogP: 2.10590
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 196.01941529
• Heavy Atom Count: 13
• Complexity: 285

Purity/Quality:

99.9% ^*data from raw suppliers

Propargyl benzenesulfonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C#CCOS(=O)(=O)C1=CC=CC=C1
• Uses: Propargyl Benzenesulfonate is a general chemical reagent used in organic syntheses. Used in the manufacture of Omarigliptin, a DPP-4 inhibitor used in the treatment of type-2 diabetes.

Technology Process of Propargyl benzenesulfonate

There total 2 articles about Propargyl benzenesulfonate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

propargyl alcohol (107-19-7) + benzenesulfonyl chloride (98-09-9) → propargyl benzenesulfonate (6165-75-9)

Guidance literature:

With sodium hydroxide; In water; at 0 ℃; for 10h; Reagent/catalyst; Temperature; Large scale; Green chemistry;

Reference yield:

→ propargyl benzenesulfonate (6165-75-9)

Guidance literature:

Benzolsulfochlorid, Allylalkohol;

Reference yield: 93.0%

propargyl benzenesulfonate (6165-75-9) + C21H15F2NO → C23H16F2N2O

Guidance literature:

With potassium phosphate; In tert-butyl methyl ether; at 50 ℃; for 10h; Reagent/catalyst; Solvent; Concentration;

upstream raw materials:

propargyl alcohol

benzenesulfonyl chloride

Downstream raw materials:

1-nitro-4-(prop-2-ynyloxy)benzene

N-(4-(prop-2-yn-1-yloxy)phenyl)acetamide

N,N-di(prop-2-yn-1-yl)aniline

naphth-2-yloxymethylacetylene

Refernces

• 1、 Cheng, Liang,Lin, Cui-Lian,Liu, Li,Xie, Li-jun. "A chemical labeling of N6-formyl adenosine (f6A) RNA". supporting information. . Retrieved 2021/10/06.
• 2、 -. "Synthetic method of benzenesulfonate derivative". Paragraph 0028; 0029; 0031. . Retrieved 2018/05/03.