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Tosyl cyanide

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Name

Tosyl cyanide

EINECS 242-849-1
CAS No. 19158-51-1 Density 1.286 g/cm3
PSA 66.31000 LogP 2.33058
Solubility N/A Melting Point 47-50 °C
Formula C8H7NO2S Boiling Point 289.829 °C at 760 mmHg
Molecular Weight 181.215 Flash Point 125.495 °C
Transport Information UN 3261 8/PG 2 Appearance white powder
Safety 26-27-28-36/37/39-45 Risk Codes 20/21-34
Molecular Structure Molecular Structure of 19158-51-1 (Tosyl cyanide) Hazard Symbols CorrosiveC
Synonyms

p-Toluenesulfonylcyanide (8CI);4-Methylbenzenesulfonyl cyanide;4-Toluenesulfonyl cyanide;Tosyl cyanide;p-Tolylsulfonyl cyanide;

Article Data 16

Tosyl cyanide Specification

The Benzenesulfonylcyanide, 4-methyl- is an organic compound with the formula C8H7NO2S. The IUPAC name of thsi chemical is (4-methylphenyl)sulfonylformonitrile. With the CAS registry number 19158-51-1 and EINECS 242-849-1, it is also named as p-Toluenesulphonyl cyanide. The molecular weight is 181.21.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): 1.28; (5)ACD/BCF (pH 5.5): 5.51; (6)ACD/BCF (pH 7.4): 5.51; (7)ACD/KOC (pH 5.5): 118.01; (8)ACD/KOC (pH 7.4): 118.01; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.548; (13)Molar Refractivity: 44.76 cm3; (14)Molar Volume: 140.8 cm3; (15)Polarizability: 17.74×10-24 cm3; (16)Surface Tension: 48 dyne/cm; (17)Enthalpy of Vaporization: 52.92 kJ/mol; (18)Vapour Pressure: 0.00215 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 181.019749; (21)MonoIsotopic Mass: 181.019749; (22)Topological Polar Surface Area: 66.3; (23)Heavy Atom Count: 12; (24)Complexity: 285.

Uses of Benzenesulfonylcyanide, 4-methyl-: It can react with vinylbenzene to get 2-phenyl-3-(p-tolylsulphonyl)propanenitrile. This reaction needs reagent azobisisobutyronitrile and solvent benzene by heating. The reaction time is 72 hours. The yield is 52%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation and in contact with skin. And it can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After using it, you should take off immediately all contaminated clothing. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure. 
1. SMILES:O=S(=O)(C#N)c1ccc(cc1)C
2. InChI:InChI=1/C8H7NO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,1H3
3. InChIKey:JONIMGVUGJVFQD-UHFFFAOYAC

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