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

CAS: 3868-61-9 Cat. No.: E114685 分子式: C₉H₄Cl₆O₂ 分子量: 356.84 EC番号: 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

同義語

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]

仕様と純度

analytical standard

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

• カノニカル・スマイル: 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
• 異性体SMILES: C1C2C(C(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
• WGKドイツ: 3
• RTECS: PC1355000
• UN番号: 2811
• 分子量: 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
    • 分類 Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Solubility in water: Insoluble (immiscible)
• 融点（°C）: 264-265°C
• 分子量: 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