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6165-76-0

Basic Information
CAS No.: 6165-76-0
Name: Propargyl p-toluenesulfonate
Article Data: 33
Molecular Structure:
Molecular Structure of 6165-76-0 (Propargyl p-toluenesulfonate)
Formula: C10H10O3S
Molecular Weight: 210.254
Synonyms: 2-Propyn-1-ol,4-methylbenzenesulfonate (9CI);2-Propyn-1-ol, p-toluenesulfonate(6CI,7CI,8CI);1-[(p-Toluenesulfonyl)oxy]-2-propyne;2-Propynylp-toluenesulfonate;2-Propynyl tosylate;Propargyl alcohol tosylate;Propargyltosylate;p-Toluenesulfonic acid propargyl ester;
Density: 1.232 g/cm3
Boiling Point: 345.8 °C at 760 mmHg
Flash Point: 163 °C
Solubility: Soluble in Chloroform, Dichloromethane, DMSO, Ethyl Acetate. Not miscible in water.
Appearance: clear colorless to brown liquid
Hazard Symbols: IrritantXi,HarmfulXn
Risk Codes: 36/37/38-22
Safety: 26-37/39
PSA: 51.75000
LogP: 2.41430
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Specification

The Propargyl p-toluenesulfonate with the CAS number 6165-76-0 is also called 2-Propyn-1-ol,1-(4-methylbenzenesulfonate). The systematic name is prop-2-yn-1-yl 4-methylbenzenesulfonate. Its molecular formula is C10H10O3S. This chemical belongs to the following product categories: (1)Acetylenes; (2)Acetylenic Alcohols & Their Derivatives; (3)Organic Building Blocks; (4)Sulfur Compounds; (5)Tosylates.

The properties of the Propargyl p-toluenesulfonate are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 11.14; (6)ACD/BCF (pH 7.4): 11.14; (7)ACD/KOC (pH 5.5): 195.49; (8)ACD/KOC (pH 7.4): 195.49; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 51.75Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 53.63 cm3; (15)Molar Volume: 170.6 cm3; (16)Polarizability: 21.26×10-24cm3; (17)Surface Tension: 44.8 dyne/cm; (18)Enthalpy of Vaporization: 56.66 kJ/mol; (19)Vapour Pressure: 0.00012 mmHg at 25°C.

Preparation: This chemical can be prepared by the reaction of prop-2-yn-1-ol and toluene-4-sulfonyl chloride. This reaction needs reagent aqueous NaOH-solution.

Uses: This chemical can react with 2,6-di-tert-butyl-hydroquinone to prepare 2,6-di-tert-butyl-4-prop-2-ynyloxy-phenol. This reaction needs reagent 20percent aq. NaOH at temperature of 90-100 °C. The reaction time is 1.5 hours. The yield is 98%.

While using this chemical, you should be very cautious. This chemical is harmful if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OCC#C)c1ccc(cc1)C
(2)InChI: InChI=1/C10H10O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3
(3)InChIKey: LMBVCSFXFFROTA-UHFFFAOYAK

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00017,