2-[3-(trifluoromethyl)phenoxy]ethanethioamide - ≥95% , CAS No.20293-32-7

CAS: 20293-32-7 Cat. No.: E708765 Formula: C₉H₈F₃NOS Peso molecolare: 235.23 Numero EC: 678-818-8 PubChem CID: 3613839

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C1=CC(=CC(=C1)OCC(=S)N)C(F)(F)F

IUPAC Name

2-[3-(trifluoromethyl)phenoxy]ethanethioamide

InChIKey

OXPKSHGBXIELIA-UHFFFAOYSA-N

INCHI

1S/C9H8F3NOS/c10-9(11,12)6-2-1-3-7(4-6)14-5-8(13)15/h1-4H,5H2,(H2,13,15)

Isomeri SMILES

C1=CC(=CC(=C1)OCC(=S)N)C(F)(F)F

PubChem CID

3613839

Peso molecolare

235.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Thioamides Thiocarboxylic acid amides Thiocarbonyl compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Thioamide - Ether - Thiocarboxylic acid amide - Hydrocarbon derivative - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Thiocarbonyl group - Alkyl fluoride - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 140-142°
• Peso molecolare: 235.230 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 235.028 Da
• Monoisotopic Mass: 235.028 Da
• Topological Polar Surface Area: 67.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 232.000
• 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