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CAS No.: | 368-66-1 |
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Name: | 2,4,6-Tris(trifluoromethyl)-1,3,5-triazine |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C6F9N3 |
Molecular Weight: | 285.072 |
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; |
EINECS: | 206-709-3 |
Density: | 1.68 g/cm3 |
Melting Point: | -25oC |
Boiling Point: | 134.7 °C at 760 mmHg |
Flash Point: | 35.3 °C |
Appearance: | clear colourless liquid |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 20/21/22-36/37-36/37/38 |
Safety: | 26-36-36/37/39 |
Transport Information: | UN 2810 |
PSA: | 38.67000 |
LogP: | 2.92800 |
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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. |