2,2,2-Trifluoro-1-(1,3-thiazol-2-yl)ethan-1-ol - ≥95% , CAS No.1206673-52-0

CAS: 1206673-52-0 Cat. No.: T1004122 Molecular Weight: 183.15 EC Number: 101-430-2 PubChem CID: 50990575

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CSC(=N1)C(C(F)(F)F)O
• IUPAC Name: 2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethanol
• InChIKey: OZYOWBJWGFJRIJ-UHFFFAOYSA-N
• INCHI: 1S/C5H4F3NOS/c6-5(7,8)3(10)4-9-1-2-11-4/h1-3,10H
• Isomeric SMILES: C1=CSC(=N1)C(C(F)(F)F)O
• PubChem CID: 50990575
• Molecular Weight: 183.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazoles
• Alternative Parents: Heteroaromatic compounds Secondary alcohols Fluorohydrins Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Thiazole - Fluorohydrin - Halohydrin - Secondary alcohol - Azacycle - Alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.
• 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

• Molecular Weight: 183.150 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 182.997 Da
• Monoisotopic Mass: 182.997 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 140.000
• 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