![5-[(3-chloro-4-fluorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol , CAS No.861444-14-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)
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5-[(3-chloro-4-fluorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol , CAS No.861444-14-6
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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 | CCN1C(=NNC1=S)COC2=CC(=C(C=C2)F)Cl |
|---|---|
| IUPAC Name | 3-[(3-chloro-4-fluorophenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione |
| InChIKey | PIPCJYHUOLPCNP-UHFFFAOYSA-N |
| INCHI | 1S/C11H11ClFN3OS/c1-2-16-10(14-15-11(16)18)6-17-7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3,(H,15,18) |
| Isomeric SMILES | CCN1C(=NNC1=S)COC2=CC(=C(C=C2)F)Cl |
| PubChem CID | 17060535 |
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
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 | 287.740 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 287.03 Da |
| Monoisotopic Mass | 287.03 Da |
| Topological Polar Surface Area | 69.000 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 355.000 |
| 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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