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

CAS: 3868-61-9 Cat. No.: E114685 분자식: C₉H₄Cl₆O₂ 분자량: 356.84 EC 번호: 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

동의어

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]

사양 및 순도

analytical standard

보관 조건

Room temperature

배송

Normal

등급

분석 표준물질

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: C1C2C(C(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
• WGK 독일: 3
• RTECS: PC1355000
• UN 번호: 2811
• 분자량: 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
    • 분류 Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Solubility in water: Insoluble (immiscible)
• 녹는점(°C): 264-265°C
• 분자량: 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