Dechlorane A - Reagent Grade , CAS No.13560-89-9

CAS: 13560-89-9 Cat. No.: D342339 Formula: C₁₈H₁₂Cl₁₂ Molecular Weight: 653.72 Beilstein Registry Number: 2195908 EC Number: 236-948-9

GRADE & PURITY Reagent Grade

Synonyms

4-05-00-01783 (Beilstein Handbook Reference) | Dodecachlorododecahydrodimethanodibenzocyclooctane | DTXSID7027750 | 1,4:7,10-Dimethanodibenzo(a,e)cyclooctene, 1,2,3,4,7,8,9,10,13,13,14,14-dodecachloro-1,4,4a,5,6,6a,7,10,10a,11,12,12a-dodecahydro- | 1,6,7,

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Applications：

A chlorinated polycyclic compound as flame retardant and organochlorine pollutant.

Specifications

Synonyms

4-05-00-01783 (Beilstein Handbook Reference) | Dodecachlorododecahydrodimethanodibenzocyclooctane | DTXSID7027750 | 1,4:7,10-Dimethanodibenzo(a,e)cyclooctene, 1,2,3,4,7,8,9,10,13,13,14,14-dodecachloro-1,4,4a,5,6,6a,7,10,10a,11,12,12a-dodecahydro- | 1,6,7,

Specifications & Purity

Reagent Grade

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Reagent Grade

Names and Identifiers

• Pubchem Sid: 504753328
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753328
• Canonical Smiles: C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl
• IUPAC Name: 1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene
• InChIKey: UGQQAJOWXNCOPY-UHFFFAOYSA-N
• INCHI: 1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2
• Isomeric SMILES: C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl
• RTECS: IO1430000
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 653.72
• Beilstein: 2195908
• Reaxy-Rn: 2195908
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2195908&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 Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Chloroalkene - Haloalkene - Vinyl chloride - Hydrocarbon derivative - Organochloride - Alkyl halide - Alkyl chloride - 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

• Solubility: Soluble in chloroform, o-dichlorobenzene, benzene (2.0 g/100g), xylene (1.0 g/100g), styrene (1.8 g/100g), trichloroethylene (1.4 g/100g), methylethylketone (0.7 g/100g), n-butyl acetate (0.7 g/100g), hexane (0.1 g/100g), and methyl alcohol (0.1 g/100g).
• Sensitivity: Light sensitive；Moisture sensitive
• x_boil_point_char: ~599.84° C at 760 mmHg (Predicted)
• x_melt_point_char: >300° C
• Molecular Weight: 653.700 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 653.711 Da
• Monoisotopic Mass: 647.72 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 782.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 8
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1