1-[[3-(2-Chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl]-1H-1,2,4-triazole
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CAS:
Description:
1-[[3-(2-Chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl]-1H-1,2,4-triazole is an impurity of Epoxiconazole, which is a fungicide used to control a wide range of fungal diseases.
| CID | 3317081 |
| Deprecated CAS | 106325-08-0, 205862-63-1 |
| Synonyms | 1H-1,2,4-Triazole, 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl]-; 1H-1,2,4-Triazole, 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiranyl]methyl]-; 1-[[3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxiranyl]methyl]-1H-1,2,4-triazole; 1-((3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole; (2RS,3SR)-1-[3-(2-chlorophenyl)-2,3-epoxy-2-(4-fluorophenyl)propyl]-1H-1,2,4-triazole |
| IUPAC Name | 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole |
| Molecular Weight | 329.76 |
| Molecular Formula | C17H13ClFN3O |
| Canonical SMILES | C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl |
| InChI | InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2 |
| InChIKey | ZMYFCFLJBGAQRS-UHFFFAOYSA-N |
| EC Number | 406-850-2 |
Producut details
| Formulation | 12.5g/l SC |
| Grade | 95%TC 97%TC |
| Toxicity | Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| Appearance | White to Off-White Solid |
| Boiling Point | 463.1±55.0°C at 760 mmHg |
| Melting Point | 135-137°C |
| Shelf Life | Limited shelf life, expiry date on the label |
Chemical and Physical Properties
| Purity | ≥95% |
| Density | 1.39±0.1 g/cm3 |
| Application | Fungicides, Industrial |
| Complexity | 421 |
| Exact Mass | 329.0731179 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Monoisotopic Mass | 329.0731179 |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 43.2 |
| XLogP3 | 3.2 |
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