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| CAS No.: | 19158-51-1 |
|---|---|
| Name: | Tosyl cyanide |
| Molecular Structure: | |
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|
|
| Formula: | C8H7NO2S |
| Molecular Weight: | 181.215 |
| Synonyms: | p-Toluenesulfonylcyanide (8CI);4-Methylbenzenesulfonyl cyanide;4-Toluenesulfonyl cyanide;Tosyl cyanide;p-Tolylsulfonyl cyanide; |
| EINECS: | 242-849-1 |
| Density: | 1.286 g/cm3 |
| Melting Point: | 47-50 °C |
| Boiling Point: | 289.829 °C at 760 mmHg |
| Flash Point: | 125.495 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 C
|
| Risk Codes: | 20/21-34 |
| Safety: | 26-27-28-36/37/39-45 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 66.31000 |
| LogP: | 2.33058 |
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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%.
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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