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2,4,6-Tris(trifluoromethyl)-1,3,5-triazine

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Name

2,4,6-Tris(trifluoromethyl)-1,3,5-triazine

EINECS 206-709-3
CAS No. 368-66-1 Density 1.68 g/cm3
PSA 38.67000 LogP 2.92800
Solubility N/A Melting Point -25oC
Formula C6F9N3 Boiling Point 134.7 °C at 760 mmHg
Molecular Weight 285.072 Flash Point 35.3 °C
Transport Information UN 2810 Appearance clear colourless liquid
Safety 26-36-36/37/39 Risk Codes 20/21/22-36/37-36/37/38
Molecular Structure Molecular Structure of 368-66-1 (2,4,6-Tris(trifluoromethyl)-1,3,5-triazine) Hazard Symbols HarmfulXn,IrritantXi
Synonyms

2,4,6-Tris(trifluoromethyl)-s-triazine;s-Triazine,2,4,6-tris(trifluoromethyl)- (6CI,7CI,8CI);2,4,6-Tris(trifluoromethyl)-1,3,5-triazine;

Article Data 19

2,4,6-Tris(trifluoromethyl)-1,3,5-triazine Specification

The IUPAC name of 2,4,6-Tris(trifluoromethyl)-1,3,5-triazine is 2,4,6-tris(trifluoromethyl)-1,3,5-triazine. With the CAS registry number 368-66-1, it is also named as 1,3,5-Triazine, 2,4,6-tris(trifluoromethyl)-. The product's categories are Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Triazines. Besides, it is clear colourless liquid, which should be stored at 2-8 °C. In addition, its molecular formula is C6F9N3 and molecular weight is 285.07.

The other characteristics of 2,4,6-Tris(trifluoromethyl)-1,3,5-triazine can be summarized as: (1)EINECS: 206-709-3; (2)ACD/LogP: 4.70; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 4.7; (5)ACD/LogD (pH 7.4): 4.7; (6)ACD/BCF (pH 5.5): 2186.17; (7)ACD/BCF (pH 7.4): 2186.17; (8)ACD/KOC (pH 5.5): 8553.45; (9)ACD/KOC (pH 7.4): 8553.45; (10)#H bond acceptors: 3; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 0; (13)Polar Surface Area: 38.67 Å2; (14)Index of Refraction: 1.339; (15)Molar Refractivity: 35.46 cm3; (16)Molar Volume: 169.6 cm3; (17)Polarizability: 14.05×10-24cm3; (18)Surface Tension: 20.5 dyne/cm; (19)Density: 1.68 g/cm3; (20)Flash Point: 35.3 °C; (21)Enthalpy of Vaporization: 35.68 kJ/mol; (22)Boiling Point: 134.7 °C at 760 mmHg; (23)Vapour Pressure: 9.87 mmHg at 25 °C.

Uses of 2,4,6-Tris(trifluoromethyl)-1,3,5-triazine: it can react with sodium; 5-amino-1-phenyl-1H-pyrazole-4-carboxylate to get 1-phenyl-4,6-bis-trifluoromethyl-1H-pyrazolo[3,4-d]pyrimidine.



This reaction needs AcOH and dimethylformamide at temperature of 90 °C for 2 hours. The yield is 78 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1(=NC(=NC(=N1)C(F)(F)F)C(F)(F)F)C(F)(F)F
(2)InChI: InChI=1S/C6F9N3/c7-4(8,9)1-16-2(5(10,11)12)18-3(17-1)6(13,14)15
(3)InChIKey: LSGBKABSSSIRJF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 1mL/kg (1mL/kg)   American Industrial Hygiene Association Journal. Vol. 33, Pg. 382, 1972.
rat LC50 inhalation 1400ppm/4H (1400ppm) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
American Industrial Hygiene Association Journal. Vol. 33, Pg. 382, 1972.

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