2,4-Difluorophenyl ethyl carbonate , CAS No.152169-43-2

CAS: 152169-43-2 Cat. No.: D1030663 Molecular Weight: 202.2 PubChem CID: 11138141

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)OC1=C(C=C(C=C1)F)F
• IUPAC Name: (2,4-difluorophenyl) ethyl carbonate
• InChIKey: MBAMZRLDXCEBEA-UHFFFAOYSA-N
• INCHI: 1S/C9H8F2O3/c1-2-13-9(12)14-8-4-3-6(10)5-7(8)11/h3-5H,2H2,1H3
• Isomeric SMILES: CCOC(=O)OC1=C(C=C(C=C1)F)F
• PubChem CID: 11138141
• Molecular Weight: 202.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Fluorobenzenes Carbonic acid diesters Aryl fluorides Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Halobenzene - Fluorobenzene - Carbonic acid diester - Aryl halide - Aryl fluoride - Carbonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy 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: 202.150 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 202.044 Da
• Monoisotopic Mass: 202.044 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 198.000
• 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