| Identification | More | [Name]
PROPARGYL BENZENESULFONATE | [CAS]
6165-75-9 | [Synonyms]
PROPARGYL BENZENESULFONATE
PROPARGYL BENZENESULPHONATE
prop-2-ynyl benzenesulphonate
Propargylbenzenesulfonate,95%
Propynesulfobenzene ester
2-propyn-1-yl benzenesulfonate
BENZENESULFONIC ACID PROPARGYL ESTER PROPARGYL
Benzenesulfonic acid 2-propynyl ester | [EINECS(EC#)]
228-203-1 | [Molecular Formula]
C9H8O3S | [MDL Number]
MFCD00013459 | [Molecular Weight]
196.22 | [MOL File]
6165-75-9.mol |
| Chemical Properties | Back Directory | [Melting point ]
−30 °C(lit.)
| [Boiling point ]
140-142 °C2 mm Hg(lit.)
| [density ]
1.243 g/mL at 25 °C(lit.)
| [refractive index ]
n20/D 1.525(lit.)
| [Fp ]
213 °F
| [storage temp. ]
Sealed in dry,2-8°C | [form ]
liquid | [Appearance]
Light brown to brown Liquid | [BRN ]
1107228 | [InChI]
InChI=1S/C9H8O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h1,3-7H,8H2 | [InChIKey]
RAGBYXLIHQFIPK-UHFFFAOYSA-N | [SMILES]
C(OS(C1=CC=CC=C1)(=O)=O)C#C | [CAS DataBase Reference]
6165-75-9(CAS DataBase Reference) | [EPA Substance Registry System]
2-Propyn-1-ol, 1-benzenesulfonate (6165-75-9) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS07 | [Signal word ]
Warning | [Hazard statements ]
H315-H319-H335 | [Precautionary statements ]
P261-P264-P271-P280-P302+P352-P305+P351+P338 | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing . | [RIDADR ]
UN 1760 8/PG 2
| [WGK Germany ]
3
| [F ]
10 | [TSCA ]
TSCA listed | [HazardClass ]
8 | [PackingGroup ]
III | [HS Code ]
2905299090 | [Storage Class]
10 - Combustible liquids | [Hazard Classifications]
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [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. | [Synthesis]
The general procedure for the synthesis of propargylbenzenesulfonic acid from 2-propyn-1-ol and benzenesulfonyl chloride is as follows: 1.0 mol of 2-propyn-1-ol and 500 mL of methylene chloride were added to a reaction flask, and triethylamine was added as a base under stirring conditions. The reaction mixture was cooled to below 15°C and 2.1 mol of benzenesulfonyl chloride was slowly added dropwise. After the dropwise addition was completed, the reaction mixture was allowed to gradually warm up to room temperature and stirring was continued for 1 hour. Subsequently, the reaction temperature was raised to reflux and the reaction was continued for 2 hours. The progress of the reaction was monitored by gas chromatography and after confirming the completion of the reaction, the reaction mixture was cooled in an ice bath and left to stratify. The organic layer was separated and concentrated to obtain the crude product. The crude product was purified by recrystallization to give 187.77 g of propargyl benzenesulfonic acid in pure form. The yield of the reaction was calculated to be 95.8%, the purity of the product was 99.93%, the moisture content was 28 ppm and the acid value was 36 ppm. | [References]
[1] Patent: CN107840812, 2018, A. Location in patent: Paragraph 0028; 0029; 0031
[2] Patent: US2340701, 1941,
[3] Justus Liebigs Annalen der Chemie, 1955, vol. 596, p. 65
[4] J. Gen. Chem. USSR (Engl. Transl.), 1963, vol. 33, p. 647 - 650
[5] Zhurnal Obshchei Khimii, 1963, vol. 33, # 2, p. 653 - 657 |
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