for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Argon charged,Desiccated Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CS(=O)(=O)O.C1C(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)F)F |
|---|---|
| IUPAC Name | 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;methanesulfonic acid |
| InChIKey | NJBRNNOGZPVNNR-UHFFFAOYSA-N |
| 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) |
| Isomeric SMILES | CS(=O)(=O)O.C1C(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)F)F |
| Alternate CAS | 86386-77-8 |
| PubChem CID | 13059700 |
| Molecular Weight | 333.31 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fluorobenzenes |
| Alternative Parents | Aryl fluorides Triazoles Sulfonyls Alkanesulfonic acids Organosulfonic acids Heteroaromatic compounds Methanesulfonates Oxacyclic compounds Azacyclic compounds Dialkyl ethers Epoxides Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organofluorides Organic oxides |
| Molecular Framework | Not available |
| Substituents | Fluorobenzene - Aryl fluoride - Aryl halide - Azole - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - 1,2,4-triazole - Alkanesulfonic acid - Heteroaromatic compound - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 333.310 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 3 |
| Exact Mass | 333.059 Da |
| Monoisotopic Mass | 333.059 Da |
| Topological Polar Surface Area | 106.000 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 386.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
![1-{[2-(2,4-Difluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole monomethanesulfonate - CAS No(86386-77-8) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/D/1/D1344398.jpg)