2-Butyn-1-ol,1-(4-methylbenzenesulfonate) (56563-37-2)

The 2-Butynyl 4-methylbenzenesulfonate with the cas number 56563-37-2, is also called but-2-yn-1-yl 4-methylbenzenesulfonate. This chemical can react with selenocyanic acid and potassium salt to product 1-selenocyanato-but-2-yne. The productivity of this reaction is 33%.

The properties of the chemical are: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 25.03; (6)ACD/BCF (pH 7.4): 25.03; (7)ACD/KOC (pH 5.5): 348.8; (8)ACD/KOC (pH 7.4): 348.8; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 51.75 Å²; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 58.46 cm³; (15)Molar Volume: 186.6 cm³; (16)Polarizability: 23.17×10^-24cm³; (17)Surface Tension: 43.5 dyne/cm; (18)Enthalpy of Vaporization: 57.66 kJ/mol; (19)Vapour Pressure: 6.53×10^-5 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: (1)Harmful if swallowed; (2)Irritating to eyes, respiratory system and skin; (3)In case of contact with eyes, rinse immediately with plenty of water and seek medical advice; (4)Wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OCC#CC)c1ccc(cc1)C
(2)InChI: InChI=1/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,9H2,1-2H3