Endosulfan alcohol - analytical standard , CAS No.2157-19-9

CAS: 2157-19-9 Cat. No.: E114684 Molecular Weight: 360.88 Beilstein Registry Number: 2057348 EC Number: 218-467-6

GRADE & PURITY Analytical standard

Synonyms

5-Norbornene-2,3-dimethanol, 1,4,5,6,7,7-hexachloro- | 1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dimethanol | Thiodandiol | 1,4,5,6,7,7-Hexachlorobicyclo(2.2.1)hept-5-ene-2,3-dimethanol | NSC11682 | NSC-11682 | [1,4,5,6,7,7-hexachloro-3-(hydroxymethyl)-2-bi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-Norbornene-2, 3-dimethanol, 1, 4, 5, 6, 7, 7-hexachloro- | 1, 4, 5, 6, 7, 7-Hexachloro-5-norbornene-2, 3-dimethanol | Thiodandiol | 1, 4, 5, 6, 7, 7-Hexachlorobicyclo(2.2.1)hept-5-ene-2, 3-dimethanol | NSC11682 | NSC-11682 | [1, 4, 5, 6, 7, 7-hexachloro-3-(hydroxymethyl)-2-bi

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C(C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)CO)O
• IUPAC Name: [1,4,5,6,7,7-hexachloro-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
• InChIKey: GTSJHTSVFKEASK-UHFFFAOYSA-N
• INCHI: 1S/C9H8Cl6O2/c10-5-6(11)8(13)4(2-17)3(1-16)7(5,12)9(8,14)15/h3-4,16-17H,1-2H2
• Isomeric SMILES: C(C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)CO)O
• WGK Germany: 2
• RTECS: DT5300000
• UN Number: 3077
• Molecular Weight: 360.88
• Beilstein: 2057348
• Reaxy-Rn: 2057347
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2057347&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Vinyl halides
      • Subclass Vinyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Vinyl halides
• Subclass: Vinyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinyl chlorides
• Alternative Parents: Chloroalkenes Primary alcohols Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Chloroalkene - Haloalkene - Vinyl chloride - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organochloride - Alkyl halide - Alkyl chloride - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon 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

• Flash Point(°F): >100 °C
• Flash Point(°C): >100°C
• Molecular Weight: 360.900 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 359.863 Da
• Monoisotopic Mass: 357.866 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 363.000
• 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