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| CAS No.: | 86386-77-8 |
|---|---|
| Name: | 2,4-Difluorophenyl) 1-(1H, 1-yl-1,2,4 Triazole-2,3-Epoxy propane methane sulfona |
| Molecular Structure: | |
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| Formula: | C11H9F2N3O.CH4O3S |
| Molecular Weight: | 333.316 |
| Synonyms: | 1-[2-(2,4-Difluorophenyl)-2,3-Epoxypropyl]-1H-1,2,4-Triazole Methanesulfonate; |
| EINECS: | 617-843-0 |
| Melting Point: | 192-194 °C |
| Boiling Point: | 541.1 °C at 760 mmHg |
| Flash Point: | 281 °C |
| PSA: | 105.99000 |
| LogP: | 2.12930 |
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Specification
The 2-[[(2,4-Difluorophenyl)-2-oxiranyl]methyl]-1H-1,2,4-triazole methanesulfonate, with the CAS registry number 86386-77-8, is also known as 2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propane methanesulfonate salt. This chemical's molecular formula is C11H9F2N3O·CH4O3S and molecular weight is 333.31. What's more, its systematic name is called 1-{[2-(2,4-Difluorophenyl)-2-oxiranyl]methyl}-1H-1,2,4-triazole methanesulfonate (1:1).
Physical properties about this chemical are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1.00; (3)ACD/BCF (pH 7.4): 1.00; (4)ACD/KOC (pH 5.5): 1.00; (5)ACD/KOC (pH 7.4): 1.00; (6)#H bond acceptors: 7; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 3; (9)Flash Point: 281 °C; (10) Enthalpy of Vaporization: 86.19 kJ/mol; (11)Boiling Point: 541.1 °C at 760 mmHg; (12)Vapour Pressure: 1.53E-12 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CS(O)(=O)=O.Fc1ccc(c(F)c1)C2(CO2)Cn3cncn3
(2) InChI: InChI=1S/C11H9F2N3O.CH4O3S/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16;1-5(2,3)4/h1-3,6-7H,4-5H2;1H3,(H,2,3,4)
(3) InChIKey: NJBRNNOGZPVNNR-UHFFFAOYSA-N