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| CAS No.: | 60406-75-9 |
|---|---|
| Name: | 3-(trifluoromethyl)-1H-1,2,4-triazole(SALTDATA: FREE) |
| Molecular Structure: | |
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| Formula: | C3H2F3N3 |
| Molecular Weight: | 137.064 |
| Synonyms: | 3-(Trifluoromethyl)-1H-1,2,4-triazole; |
| Density: | 1.563 g/cm3 |
| Melting Point: | 80-81 °C |
| Boiling Point: | 160.649 °C at 760 mmHg |
| Flash Point: | 50.959 °C |
| Hazard Symbols: | T |
| Risk Codes: | 25 |
| Safety: | 45 |
| PSA: | 41.57000 |
| LogP: | 0.82350 |
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The 1H-1,2,4-Triazole, 3-(trifluoromethyl)- has the CAS registry number 60406-75-9. This chemical's molecular formula is C3H2F3N3 and molecular weight is 137.06. What's more, its systematic name is 3-(trifluoromethyl)-1H-1,2,4-triazole.
Physical properties of 1H-1,2,4-Triazole, 3-(trifluoromethyl)- are: (1)ACD/LogP: -1.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 80; (8)ACD/KOC (pH 7.4): 50; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.57 Å2; (13)Index of Refraction: 1.412; (14)Molar Refractivity: 21.848 cm3; (15)Molar Volume: 87.714 cm3; (16)Polarizability: 8.661×10-24cm3; (17)Surface Tension: 34.371 dyne/cm; (18)Density: 1.563 g/cm3; (19)Flash Point: 50.959 °C; (20)Enthalpy of Vaporization: 39.725 kJ/mol; (21)Boiling Point: 160.649 °C at 760 mmHg; (22)Vapour Pressure: 2.361 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ncnn1
(2)InChI: InChI=1S/C3H2F3N3/c4-3(5,6)2-7-1-8-9-2/h1H,(H,7,8,9)
(3)InChIKey: KZAQTVQJVOALDK-UHFFFAOYSA-N