Cyanomethyl benzenesulfonate

The Cyanomethyl benzenesulfonate with the CAS number 10531-13-2 is also called Acetonitrile,2-[(phenylsulfonyl)oxy]-. Its molecular formula is C₈H₇NO₃S. The EINECS registry number is 234-093-6. This chemical belongs to the following product categories: (1)Organic Building Blocks; (2)Sulfonates/Sulfinates; (3)Sulfur Compounds.

The properties of the Cyanomethyl benzenesulfonate are: (1)ACD/LogP: 0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.31; (4)ACD/LogD (pH 7.4): 0.31; (5)ACD/BCF (pH 5.5): 1.02; (6)ACD/BCF (pH 7.4): 1.02; (7)ACD/KOC (pH 5.5): 35.32; (8)ACD/KOC (pH 7.4): 35.32; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 75.54 Å²; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 46.51 cm³; (15)Molar Volume: 147.4 cm³; (16)Polarizability: 18.43×10^-24cm³; (17)Surface Tension: 50.5 dyne/cm; (18)Enthalpy of Vaporization: 58.68 kJ/mol; (19)Vapour Pressure: 7.27×10^-5 mmHg at 25°C.

Uses: This chemical can react with ethanol and carbon monoxide to prepare nitriloacetic acid ethyl ester. This reaction needs reagent Co₂(CO)₈ at temperature of 80 °C. The reaction pressure is 30002.4 Pa. The reaction time is 6.0 hours. The yield is 30%.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It can cause burns. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Finally you should take off immediately all contaminated clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OCC#N)c1ccccc1
(2)InChI: InChI=1/C8H7NO3S/c9-6-7-12-13(10,11)8-4-2-1-3-5-8/h1-5H,7H2
(3)InChIKey: SSOVHFPWMPUQOS-UHFFFAOYAW