1-(3-Trifluoromethylphenoxy)-3-butyn-2-OL - ≥95% , CAS No.88462-65-1

CAS: 88462-65-1 Cat. No.: T1064339 EC Number: 678-966-3 PubChem CID: 11172256

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C#CC(COC1=CC=CC(=C1)C(F)(F)F)O
• IUPAC Name: 1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol
• InChIKey: OPWHACCQYXGLRX-UHFFFAOYSA-N
• INCHI: 1S/C11H9F3O2/c1-2-9(15)7-16-10-5-3-4-8(6-10)11(12,13)14/h1,3-6,9,15H,7H2
• Isomeric SMILES: C#CC(COC1=CC=CC(=C1)C(F)(F)F)O
• Alternate CAS: 88462-65-1
• PubChem CID: 11172256

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Secondary alcohols Acetylides Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Secondary alcohol - Acetylide - Ether - Alcohol - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 230.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 230.055 Da
• Monoisotopic Mass: 230.055 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 266.000
• 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