3-Chloro-2,4(3H,5H)-furandione - ≥98%(GC)(T) , CAS No.4971-55-5

CAS: 4971-55-5 Cat. No.: C153692 Molecular Weight: 134.52 Beilstein Registry Number: 113477 EC Number: 629-024-5

GRADE & PURITY ≥98%(GC)(T)

Synonyms

2,4(3H,5H)-Furandione, 3-chloro- | 3-Chloro-2,4-(3H,5H)-furandione | 3-Chloro-2,4(3H,5H)-furandione | NoName_19 | STK802163 | 3-chloro-2,4(3H, 5H)-furandione | 3-Chloro-2,4(3H,5H)-furandione, >=98.0% (HPLC) | 3-Chloro-furan-2,4-dione | 3-chlorooxolane-2,4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 4(3H, 5H)-Furandione, 3-chloro- | 3-Chloro-2, 4-(3H, 5H)-furandione | 3-Chloro-2, 4(3H, 5H)-furandione | NoName_19 | STK802163 | 3-chloro-2, 4(3H, 5H)-furandione | 3-Chloro-2, 4(3H, 5H)-furandione, >=98.0% (HPLC) | 3-Chloro-furan-2, 4-dione | 3-chlorooxolane-2, 4

Specifications & Purity

≥98%(GC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)(T)

Names and Identifiers

• Canonical Smiles: C1C(=O)C(C(=O)O1)Cl
• IUPAC Name: 3-chlorooxolane-2,4-dione
• InChIKey: DJEJYZZJYYNADA-UHFFFAOYSA-N
• INCHI: 1S/C4H3ClO3/c5-3-2(6)1-8-4(3)7/h3H,1H2
• Isomeric SMILES: C1C(=O)C(C(=O)O1)Cl
• WGK Germany: 3
• Molecular Weight: 134.52
• Beilstein: 113477
• Reaxy-Rn: 113477
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=113477&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Furanones 1,3-dicarbonyl compounds Oxolanes Alpha-chloroketones Cyclic ketones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides Aldehydes
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 3-furanone - Gamma butyrolactone - 1,3-dicarbonyl compound - Alpha-haloketone - Alpha-chloroketone - Oxolane - Carboxylic acid ester - Ketone - Cyclic ketone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aldehyde - Carbonyl group - Alkyl halide - Organohalogen compound - Organochloride - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
• 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

• Solubility: Soluble in Methanol
• Molecular Weight: 134.520 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 133.977 Da
• Monoisotopic Mass: 133.977 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 142.000
• 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