4-(Methylsulfonyl)benzonitrile supplier

Name
4-(METHYLSULFONYL)BENZONITRILE
EINECS
CAS No. 22821-76-7
Article Data51
CAS DataBase
Density 1.33 g/cm³
Solubility
Melting Point 137-142 °C
Formula C₈H₇NO₂S
Boiling Point 385.821 °C at 760 mmHg
Molecular Weight 181.215
Flash Point 187.138 °C
Transport Information
Appearance white to brown crystalline powder
Safety 24/25
Risk Codes 20/21/22
Molecular Structure
Hazard Symbols Xn,Xi
Synonyms Benzonitrile,p-(methylsulfonyl)- (6CI,7CI,8CI);4-(Methylsulfonyl)benzonitrile;4-Methanesulfonylbenzonitrile;Methyl p-cyanophenyl sulfone;p-Cyanophenylmethyl sulfone;p-Methanesulfonylbenzonitrile;
PSA 66.31000
LogP 2.04258

4-(Methylsulfonyl)benzonitrile 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

Product Name

4-(METHYLSULFONYL)BENZONITRILE

4-(Methylsulfonyl)benzonitrile Specification

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