Tetrahydro-4-[4-(trifluoromethyl)phenyl]-2H-pyran-4-carboxylic acid - ≥97% , CAS No.473706-07-9

CAS: 473706-07-9 Cat. No.: T1020951 Molecular Weight: 274.230 EC Number: 111-255-3

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COCCC1(C2=CC=C(C=C2)C(F)(F)F)C(=O)O
• IUPAC Name: 4-[4-(trifluoromethyl)phenyl]oxane-4-carboxylic acid
• InChIKey: WEFAEXKXCYIFIB-UHFFFAOYSA-N
• INCHI: 1S/C13H13F3O3/c14-13(15,16)10-3-1-9(2-4-10)12(11(17)18)5-7-19-8-6-12/h1-4H,5-8H2,(H,17,18)
• Molecular Weight: 274.230

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: Oxanes Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Oxane - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Organohalogen compound - Alkyl fluoride - Carbonyl group - Organofluoride - Organooxygen compound - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic 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: 274.230 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 274.082 Da
• Monoisotopic Mass: 274.082 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 327.000
• 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