BDE No 181 solution - 50 μg/mL in isooctane , CAS No.189084-67-1

CAS: 189084-67-1 Cat. No.: B354058 Summenformel: C₁₂H₃Br₇O Molekulargewicht: 722.48

GRADE & PURITY 50 μg/mL in isooctane

Synonyms

(E)-10-HYDROXY-2-DECENOICACID | J-012195 | 1,2,3,4,5-PENTABROMO-6-(2,4-DIBROMOPHENOXY)BENZENE | Q27257062 | 3D6D6DTP55 | 2,2',3,4,4',5,6-Heptabromodiphenyl ether | Benzene, 1,2,3,4,5-pentabromo-6-(2,4-dibromophenoxy)- | DTXSID60583561 | PBDE 181 | UNII-3D

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

(E)-10-HYDROXY-2-DECENOICACID | J-012195 | 1,2,3,4,5-PENTABROMO-6-(2,4-DIBROMOPHENOXY)BENZENE | Q27257062 | 3D6D6DTP55 | 2,2',3,4,4',5,6-Heptabromodiphenyl ether | Benzene, 1,2,3,4,5-pentabromo-6-(2,4-dibromophenoxy)- | DTXSID60583561 | PBDE 181 | UNII-3D

Spezifikationen & Reinheit

50 μg/mL in isooctane

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br
• IUPAC Name: 1,2,3,4,5-pentabromo-6-(2,4-dibromophenoxy)benzene
• InChIKey: GVNRIAPLVGNZPL-UHFFFAOYSA-N
• INCHI: 1S/C12H3Br7O/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
• Isomere SMILES: C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br
• Molekulargewicht: 722.48
• Reaxy-Rn: 8436585
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8436585&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromodiphenyl ethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Bromobenzenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromodiphenyl ether - Diaryl ether - Phenoxy compound - Phenol ether - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 722.500 g/mol
• XLogP3: 8.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 721.441 Da
• Monoisotopic Mass: 715.447 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 315.000
• 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