1,3-Dioxolan-2-one, 4,4,5,5-tetrachloro- , CAS No.22432-68-4

CAS: 22432-68-4 Cat. No.: D1064157 Molecular Weight: 225.84 EC Number: 404-060-2 PubChem CID: 2724978

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1(=O)OC(C(O1)(Cl)Cl)(Cl)Cl
• IUPAC Name: 4,4,5,5-tetrachloro-1,3-dioxolan-2-one
• InChIKey: TXQPIYKVIOKFAB-UHFFFAOYSA-N
• INCHI: 1S/C3Cl4O3/c4-2(5)3(6,7)10-1(8)9-2
• Isomeric SMILES: C1(=O)OC(C(O1)(Cl)Cl)(Cl)Cl
• PubChem CID: 2724978
• Molecular Weight: 225.84

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives
      • Subclass Carbonic acid diesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Carbonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbonic acid diesters
• Alternative Parents: 1,3-dioxolanes Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Carbonic acid diester - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carbonic acid diesters. These are compounds comprising the carbonic acid diester functional 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: 225.800 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 225.857 Da
• Monoisotopic Mass: 223.86 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 159.000
• 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