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| CAS No.: | 22821-76-7 |
|---|---|
| Name: | 4-(METHYLSULFONYL)BENZONITRILE |
| Article Data: | 51 |
| Molecular Structure: | |
|
|
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| Formula: | C8H7NO2S |
| Molecular Weight: | 181.215 |
| Synonyms: | Benzonitrile,p-(methylsulfonyl)- (6CI,7CI,8CI);4-(Methylsulfonyl)benzonitrile;4-Methanesulfonylbenzonitrile;Methyl p-cyanophenyl sulfone;p-Cyanophenylmethyl sulfone;p-Methanesulfonylbenzonitrile; |
| Density: | 1.33 g/cm3 |
| Melting Point: | 137-142 °C |
| Boiling Point: | 385.821 °C at 760 mmHg |
| Flash Point: | 187.138 °C |
| Appearance: | white to brown crystalline powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22 |
| Safety: | 24/25 |
| PSA: | 66.31000 |
| LogP: | 2.04258 |
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Specification
The Benzonitrile,4-(methylsulfonyl)- with the CAS number 22821-76-7 is also called p-Cyanophenylmethyl sulfone. Both the systematic name and IUPAC name are 4-methylsulfonylbenzonitrile. Its molecular formula is C8H7NO2S. The product category is Boron, Nitrile, Thio,& TM-Cpds. This chemical is an important intermediate of organic synthesis.
The properties of the Benzonitrile,4-(methylsulfonyl)- are: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.4; (4)ACD/LogD (pH 7.4): 0.4; (5)ACD/BCF (pH 5.5): 1.19; (6)ACD/BCF (pH 7.4): 1.19; (7)ACD/KOC (pH 5.5): 39.5; (8)ACD/KOC (pH 7.4): 39.5; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 66.31Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 44.76 cm3; (15)Molar Volume: 136.2 cm3; (16)Polarizability: 17.74×10-24cm3; (17)Surface Tension: 54.9 dyne/cm; (18)Enthalpy of Vaporization: 63.47 kJ/mol; (19)Vapour Pressure: 3.7×10-6 mmHg at 25°C.
Preparation: This chemical can be prepared by 4-methylsulfanyl-benzonitrile. This reaction needs reagent aqueous acetic acid, chromium (VI)-oxide and water.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should take the following instructions. You should avoid this chemical contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1)S(=O)(=O)C
(2)InChI: InChI=1/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3
(3)InChIKey: FARXIDYHJAANGP-UHFFFAOYAT