Bis (3,4-dibromobenzene) -18-crown-6 - ≥98% , CAS No.40100-11-6

CAS: 40100-11-6 Cat. No.: B770623 Molecular Weight: 675.99

GRADE & PURITY ≥98%

Synonyms

2,3,13,14-Tetrabromo-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2, 3, 13, 14-Tetrabromo-6, 7, 9, 10, 17, 18, 20, 21-octahydrodibenzo[b, k][1, 4, 7, 10, 13, 16]hexaoxacyclooctadecine

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COC2=CC(=C(C=C2OCCOCCOC3=CC(=C(C=C3OCCO1)Br)Br)Br)Br
• IUPAC Name: 11,12,24,25-tetrabromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
• InChIKey: ZFNKSTYKNGWSLK-UHFFFAOYSA-N
• INCHI: 1S/C20H20Br4O6/c21-13-9-17-18(10-14(13)22)29-7-3-26-4-8-30-20-12-16(24)15(23)11-19(20)28-6-2-25-1-5-27-17/h9-12H,1-8H2
• Isomeric SMILES: C1COC2=CC(=C(C=C2OCCOCCOC3=CC(=C(C=C3OCCO1)Br)Br)Br)Br
• Molecular Weight: 675.99

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Benzenoids Aryl bromides Oxacyclic compounds Dialkyl ethers Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl aryl ether - Benzenoid - Aryl halide - Aryl bromide - Oxacycle - Organoheterocyclic compound - Dialkyl ether - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
• 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

• Molecular Weight: 676.000 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 675.795 Da
• Monoisotopic Mass: 671.799 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 408.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1