2,2,2-trifluoroethyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate - ≥95% , CAS No.1087798-34-2

CAS: 1087798-34-2 Cat. No.: T937391 Molecular Weight: 277.19 PubChem CID: 39871561

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=CC(=C2)NC(=O)OCC(F)(F)F
• IUPAC Name: 2,2,2-trifluoroethyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
• InChIKey: GDQOIYHIJXVUNU-UHFFFAOYSA-N
• INCHI: 1S/C11H10F3NO4/c12-11(13,14)6-19-10(16)15-7-1-2-8-9(5-7)18-4-3-17-8/h1-2,5H,3-4,6H2,(H,15,16)
• Isomeric SMILES: C1COC2=C(O1)C=CC(=C2)NC(=O)OCC(F)(F)F
• PubChem CID: 39871561
• Molecular Weight: 277.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Alkyl aryl ethers Para dioxins Benzenoids Carbamate esters Oxacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - Para-dioxin - Benzenoid - Carbamic acid ester - Oxacycle - Ether - Alkyl fluoride - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• 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: 277.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 277.056 Da
• Monoisotopic Mass: 277.056 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 324.000
• 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