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5-(2,2,2-Trifluoroethyl)-1,3,4-oxadiazol-2-ol , CAS No.1243250-21-6
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Storage
Room temperature
Shipped In
Normal
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Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Normal Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Storage
Room temperature
Shipped In
Normal
Names and Identifiers
| Canonical Smiles | C(C1=NNC(=O)O1)C(F)(F)F |
|---|---|
| IUPAC Name | 5-(2,2,2-trifluoroethyl)-3H-1,3,4-oxadiazol-2-one |
| InChIKey | FEXLBOLRQDDYCG-UHFFFAOYSA-N |
| INCHI | 1S/C4H3F3N2O2/c5-4(6,7)1-2-8-9-3(10)11-2/h1H2,(H,9,10) |
| Isomeric SMILES | C(C1=NNC(=O)O1)C(F)(F)F |
| PubChem CID | 51000316 |
| Molecular Weight | 168.07 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
- Class Azoles
- Subclass Oxadiazoles
- Class Azoles
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Oxadiazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3,4-oxadiazoles |
| Alternative Parents | Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - 1,3,4-oxadiazole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3,4-oxadiazoles. These are compounds containing an oxadiazole ring with the oxygen and the two nitrogen atoms at positions 1, 3, and 4, respectively. |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 168.070 g/mol |
|---|---|
| XLogP3 | 0.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Exact Mass | 168.015 Da |
| Monoisotopic Mass | 168.015 Da |
| Topological Polar Surface Area | 50.700 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 210.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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