4-Isothiazolecarbonitrile,3-methyl- supplier

Name
2-Chloro-4,6-dimethyl-nicotinonitrile
EINECS
CAS No. 58850-81-0
Article Data3
CAS DataBase
Density 1.25 g/cm³
Solubility
Melting Point
Formula C₅H₄N₂S
Boiling Point 128 °C at 760 mmHg
Molecular Weight 124.166
Flash Point 31.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Cyano-3-methylisothiazole;
PSA 64.92000
LogP 1.32318

4-Isothiazolecarbonitrile,3-methyl- Specification

The 4-Isothiazolecarbonitrile, 3-methyl-, with the CAS registry number of 58850-81-0, is also known as 2-Chloro-4, 6-dimethyl-nicotinonitrile. This chemical's molecular formula is C₅H₄N₂S and molecular weight is 124.16366. What's more, its systematic name is called 3-Methylisothiazole-4-carbonitrile.

Physical properties about 4-Isothiazolecarbonitrile, 3-methyl- are: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.71; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 64.92 Å²; (9)Index of Refraction: 1.558; (10)Molar Refractivity: 31.88 cm³; (11)Molar Volume: 98.8 cm³; (12)Surface Tension: 57.1 dyne/cm; (13)Density: 1.25 g/cm³; (14)Flash Point: 31.2 °C; (15)Enthalpy of Vaporization: 36.57 kJ/mol; (16)Boiling Point: 128 °C at 760 mmHg; (17)Vapour Pressure: 10.9 mmHg at 25 °C.

Preparation: this chemical is prepared by 3-Amino-2-cyanothiocrotonaldehyde. The reaction needs reagent m-Chloroperbenzoic acid and solvent Ethanol. The reaction time is 2 hours with reaction temperature of 65 °C. The yield is about 78 %.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1c(csn1)C#N
(2) InChI: InChI=1/C5H4N2S/c1-4-5(2-6)3-8-7-4/h3H,1H3
(3) InChIKey: CLQASPKCRDAKSG-UHFFFAOYAN

Product Name

2-Chloro-4,6-dimethyl-nicotinonitrile

4-Isothiazolecarbonitrile,3-methyl- Specification

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