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3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-(trifluoromethyl)-

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Name

3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-(trifluoromethyl)-

EINECS N/A
CAS No. 24848-20-2 Density 2 g/cm3
PSA 95.53000 LogP 0.88060
Solubility N/A Melting Point 142-144
Formula C3H3F3N4S Boiling Point 140.5 °C at 760 mmHg
Molecular Weight 184.145 Flash Point 38.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 24848-20-2 (4-AMINO-5-TRIFLUOROMETHYL-4H-1,2,4-TRIAZOLE-3-THIOL) Hazard Symbols IrritantXi
Synonyms

4H-1,2,4-Triazole-3-thiol,4-amino-5-(trifluoromethyl)- (8CI);4-Amino-5-mercapto-3-(trifluoromethyl)-s-triazole;NSC 156613;

Article Data 22

3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-(trifluoromethyl)- Specification

The 3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-(trifluoromethyl)-, with the CAS registry number 24848-20-2, is also known as NSC156613. This chemical's molecular formula is C3H3F3N4S and molecular weight is 184.14293. Its IUPAC name is called 4-amino-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione. When you are using this chemical, please be cautious about it. You should not breathe its dust. In addition, you must avoid contacting it with skin and eyes.

Physical properties of 3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-(trifluoromethyl)-: (1)ACD/LogP: -0.17; (2)ACD/LogD (pH 5.5): -0.23; (3)ACD/LogD (pH 7.4): -1.27; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 16.59; (7)ACD/KOC (pH 7.4): 1.54; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.642; (12)Molar Refractivity: 33.26 cm3; (13)Molar Volume: 92 cm3; (14)Surface Tension: 46.5 dyne/cm; (15)Density: 2 g/cm3; (16)Flash Point: 38.8 °C; (17)Enthalpy of Vaporization: 37.77 kJ/mol; (18)Boiling Point: 140.5 °C at 760 mmHg; (19)Vapour Pressure: 6.12 mmHg at 25°C.

Preparation: this chemical can be prepared by thiocarbonohydrazide and trifluoroacetic acid. The yield is about 57%.

Uses of 3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-(trifluoromethyl)-: it can be used to produce 4-salicylidene-amino-5-mercapto-3-trifluoromethyl-1,2-4-triazole by heating. This reaction will need solvent ethanol with reaction time of 2 hours. The yield is about 85%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1(=NNC(=S)N1N)C(F)(F)F
(2)InChI: InChI=1S/C3H3F3N4S/c4-3(5,6)1-8-9-2(11)10(1)7/h7H2,(H,9,11)
(3)InChIKey: CTUZXHZTENNONS-UHFFFAOYSA-N

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