4-[5-(Trifluoromethyl)pyridin-2-yloxy]thiobenzamide - ≥95% , CAS No.175277-02-8

CAS: 175277-02-8 Cat. No.: T342911 Molecular Weight: 298.29 EC Number: 670-977-1 PubChem CID: 2777785

GRADE & PURITY ≥95%

Synonyms

4-[5-(Trifuoromethyl)-2-pyridyl]oxy)-1-carbothioamide | FT-0617366 | A811994 | 4-[5-(trifluoromethyl)pyrid-2-yloxy]thiobenzamide, AldrichCPR | PS-7140 | 4-((5-(Trifluoromethyl)pyridin-2-yl)oxy)benzothioamide | C13H9F3N2OS | Maybridge1_008713 | AKOS0158526

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-[5-(Trifuoromethyl)-2-pyridyl]oxy)-1-carbothioamide | FT-0617366 | A811994 | 4-[5-(trifluoromethyl)pyrid-2-yloxy]thiobenzamide, AldrichCPR | PS-7140 | 4-((5-(Trifluoromethyl)pyridin-2-yl)oxy)benzothioamide | C13H9F3N2OS | Maybridge1_008713 | AKOS0158526

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=S)N)OC2=NC=C(C=C2)C(F)(F)F
• IUPAC Name: 4-[5-(trifluoromethyl)pyridin-2-yl]oxybenzenecarbothioamide
• InChIKey: FGJWEIQVLMFFOC-UHFFFAOYSA-N
• INCHI: 1S/C13H9F3N2OS/c14-13(15,16)9-3-6-11(18-7-9)19-10-4-1-8(2-5-10)12(17)20/h1-7H,(H2,17,20)
• Isomeric SMILES: C1=CC(=CC=C1C(=S)N)OC2=NC=C(C=C2)C(F)(F)F
• PubChem CID: 2777785
• Molecular Weight: 298.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Phenoxy compounds Phenol ethers Pyridines and derivatives Thioamides Heteroaromatic compounds Thiocarboxylic acid amides Azacyclic compounds Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Thioamide - Azacycle - Organoheterocyclic compound - Thiocarboxylic acid amide - Alkyl fluoride - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Thiocarbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• External Descriptors: Not available

Data sources

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

Chemical and Physical Properties

• Melt Point(°C): 175-178
• Molecular Weight: 298.290 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 298.039 Da
• Monoisotopic Mass: 298.039 Da
• Topological Polar Surface Area: 80.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 343.000
• 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