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| CAS No.: | 202003-06-3 |
|---|---|
| Name: | 4-cyano-1-(2,6-difluorobenzyl)-1H-1,2,3-triazole |
| Molecular Structure: | |
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| Formula: | C10H6F2N4 |
| Molecular Weight: | 220.181 |
| Synonyms: | 4-cyano-1-(2,6-difluorobenzyl)-1H-1,2,3-triazole;4-cyano-1-(2,6-diflu;1-[(2,6-difluorophenyl)Methyl]-1H-1,2,3-triazole-4-carbonitrile;1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carbonitrile |
| Density: | 1.381 g/cm3 |
| Boiling Point: | 384.498 °C at 760 mmHg |
| Flash Point: | 186.338 °C |
| PSA: | 54.50000 |
| LogP: | 1.47628 |
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Specification
The cas register number of 4-Cyano-1-(2,6-difluorobenzyl)-1H-1,2,3-triazole is 202003-06-3. It also can be called as 1H-1,2,3-triazole-4-carbonitrile, 1-[(2,6-difluorophenyl)methyl]- and the Systematic name about this chemical is 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carbonitrile.
Physical properties about 4-Cyano-1-(2,6-difluorobenzyl)-1H-1,2,3-triazolee are: (1)ACD/LogP: 1.16; (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): 3; (7)ACD/KOC (pH 5.5): 80; (8)ACD/KOC (pH 7.4): 80; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.5Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 55.251 cm3; (15)Molar Volume: 159.392 cm3; (16)Surface Tension: 44.645 dyne/cm; (17)Density: 1.381 g/cm3; (18)Flash Point: 186.338 °C; (19)Enthalpy of Vaporization: 63.318 kJ/mol; (20)Boiling Point: 384.498 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: N#Cc1nnn(c1)Cc2c(F)cccc2F
2.InChI: InChI=1/C10H6F2N4/c11-9-2-1-3-10(12)8(9)6-16-5-7(4-13)14-15-16/h1-3,5H,6H2
3.InChIKey: PVIAOIJYIQHKPL-UHFFFAOYAR
4.Std. InChI: InChI=1S/C10H6F2N4/c11-9-2-1-3-10(12)8(9)6-16-5-7(4-13)14-15-16/h1-3,5H,6H2