4-(Trifluoromethyl)-1,3-oxazolidin-2-one - ≥98% , CAS No.162684-84-6

CAS: 162684-84-6 Cat. No.: T930795 Molecular Weight: 155.080 EC Number: 896-081-2

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(NC(=O)O1)C(F)(F)F
• IUPAC Name: 4-(trifluoromethyl)-1,3-oxazolidin-2-one
• InChIKey: AOOOOLXZRHYHCP-UHFFFAOYSA-N
• INCHI: 1S/C4H4F3NO2/c5-4(6,7)2-1-10-3(9)8-2/h2H,1H2,(H,8,9)
• Molecular Weight: 155.080

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Oxazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Oxazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolidinones
• Alternative Parents: Carbamate esters Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxazolidinone - Carbamic acid ester - Azacycle - Oxacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxazolidinones. These are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group.
• 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: 155.080 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 155.019 Da
• Monoisotopic Mass: 155.019 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 155.000
• 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