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89797-68-2

Basic Information
CAS No.: 89797-68-2
Name: 2H-Tetrazole,5-(ethylthio)-
Molecular Structure:
Molecular Structure of 89797-68-2 (2H-Tetrazole,5-(ethylthio)-)
Formula: C3H6N4S
Molecular Weight: 130.17
Synonyms: 1H-Tetrazole,5-(ethylthio)- (9CI);Tetrazole, 5-(ethylthio)- (6CI,7CI);5-Ethylthio-1H-tetrazole;
EINECS:
Density: 1.37 g/cm3
Melting Point: 72-80 °C(lit.)
Boiling Point: 292.3 °C at 760 mmHg
Flash Point: 130.6 °C
Solubility:
Appearance: White crystals
Hazard Symbols: IrritantXi, HarmfulXn, FlammableF
Risk Codes: 36/37/38-44-36-20/21/22-11
Safety: 26-35-36/37-16-36
Transport Information:
PSA: 79.76000
LogP: 0.31170
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Specification

The 5-(Ethylthio)-1H-tetrazole, with the CAS registry number 89797-68-2, is also known as 1H-Tetrazole, 5-(ethylthio)-. It belongs to the product categories of Thiol; API intermediates; Other Reagents; Chemistry; Building Blocks; Heterocyclic Building Blocks; Tetrazoles. This chemical's molecular formula is C3H6N4S and molecular weight is 130.17. Its systematic name is called 5-(ethylsulfanyl)-2H-tetrazole. This chemical is white crystals. The product should be sealed and stored at 2-8 °C.

Physical properties of 5-(Ethylthio)-1H-tetrazole: (1)ACD/LogP: 0.65; (2)ACD/LogD (pH 5.5): -0.8; (3)ACD/LogD (pH 7.4): -1.33; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.9; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.574; (12)Molar Refractivity: 31.34 cm3; (13)Molar Volume: 94.8 cm3; (14)Surface Tension: 80.5 dyne/cm; (15)Density: 1.37 g/cm3; (16)Flash Point: 130.6 °C; (17)Enthalpy of Vaporization: 53.18 kJ/mol; (18)Boiling Point: 292.3 °C at 760 mmHg; (19)Vapour Pressure: 0.00184 mmHg at 25°C.

Preparation: this chemical can be prepared by isothiocyanato-ethane. This reaction is a kind of Cycloaddition. It will need reagent sodium azide, ammonium chloride, hexadecyltrimethylammonium bromode and solvent H2O, toluene. The reaction time is 85 hours with reaction temperature of 75 °C. The yield is about 63%.

Uses of 5-(Ethylthio)-1H-tetrazole: it can be used to produce (5-ethylsulfanyl-tetrazol-1-yl)-(2,4,6-trimethyl-phenyl)-methanone oxime. It will need reagent triethylamine and solvent dioxane with reaction time of 3 days. The yield is about 84%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and may cause damage to health. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: S(c1nnnn1)CC
(2)InChI: InChI=1/C3H6N4S/c1-2-8-3-4-6-7-5-3/h2H2,1H3,(H,4,5,6,7)
(3)InChIKey: GONFBOIJNUKKST-UHFFFAOYAB