Endosulfan lactone - analytical standard , CAS No.3868-61-9

CAS: 3868-61-9 Cat. No.: E114685 Formule: C₉H₄Cl₆O₂ Poids moléculaire: 356.84 Numéro CE: 621-026-4

GRADE & PURITY Analytical standard

Synonyms

DTXSID5052707 | 4,7-Methanoisobenzofuran-1(3H)-one, 4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro- | GIUKJJMBQBRFTN-UHFFFAOYSA-N | Endosulfan lactone, PESTANAL(R), analytical standard | Endosulfan lactone | 1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

DTXSID5052707 | 4,7-Methanoisobenzofuran-1(3H)-one, 4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro- | GIUKJJMBQBRFTN-UHFFFAOYSA-N | Endosulfan lactone, PESTANAL(R), analytical standard | Endosulfan lactone | 1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Étalon d'analyse

Noms et identifiants

• Sourires canoniques: C1C2C(C(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
• IUPAC Name: 1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
• InChIKey: GIUKJJMBQBRFTN-UHFFFAOYSA-N
• INCHI: 1S/C9H4Cl6O2/c10-4-5(11)8(13)3-2(1-17-6(3)16)7(4,12)9(8,14)15/h2-3H,1H2
• Isomères SMILES: C1C2C(C(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
• WGK Allemagne: 3
• RTECS: PC1355000
• Numéro ONU: 2811
• Poids moléculaire: 356.84
• Reaxy-Rn: 1322148
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1322148&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Tetrahydrofurans Carboxylic acid esters Vinyl chlorides Oxacyclic compounds Monocarboxylic acids and derivatives Chloroalkenes Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Vinyl chloride - Vinyl halide - Haloalkene - Chloroalkene - Oxacycle - Organochloride - Organohalogen compound - Alkyl chloride - Organooxygen compound - Hydrocarbon derivative - Alkyl halide - Carbonyl group - Organic oxygen compound - Organic oxide - Aliphatic heteropolycyclic 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

Propriétés chimiques et physiques

• Solubilité: Solubility in water: Insoluble (immiscible)
• Point de fusion (°C): 264-265°C
• Poids moléculaire: 356.800 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 355.831 Da
• Monoisotopic Mass: 353.834 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 474.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1