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5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol , CAS No.861409-17-8

5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol , CAS No.861409-17-8

CAS: 861409-17-8 Cat. No.: D1291185 PubChem CID: 25219029

COA

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Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Normal Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

Canonical Smiles	CC(C1=NNC(=S)N1C)OC2=C(C=C(C=C2)F)F
IUPAC Name	3-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
InChIKey	FQQGIGOYRRRQNW-UHFFFAOYSA-N
INCHI	1S/C11H11F2N3OS/c1-6(10-14-15-11(18)16(10)2)17-9-4-3-7(12)5-8(9)13/h3-6H,1-2H3,(H,15,18)
Isomeric SMILES	CC(C1=NNC(=S)N1C)OC2=C(C=C(C=C2)F)F
PubChem CID	25219029

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Phenol ethers

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenol ethers
Alternative Parents	Phenoxy compounds Fluorobenzenes Alkyl aryl ethers Aryl fluorides Triazolines Triazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenoxy compound - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Triazoline - Heteroaromatic compound - Azole - 1,2,4-triazole - Azacycle - Organoheterocyclic compound - Ether - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	271.290 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	271.059 Da
Monoisotopic Mass	271.059 Da
Topological Polar Surface Area	69.000 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	366.000
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	1

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