(S)-3,3'-Dibromo-2,2'-bis(methoxymethoxy)-1,1'-binaphthalene - ≥98% , CAS No.142010-87-5

CAS: 142010-87-5 Cat. No.: S587197 Molecular Weight: 532.2 PubChem CID: 12996399

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

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: COCOC1=C(C2=CC=CC=C2C=C1Br)C3=C(C(=CC4=CC=CC=C43)Br)OCOC
• IUPAC Name: 3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene
• InChIKey: GBVXBVQRXNQXPL-UHFFFAOYSA-N
• INCHI: 1S/C24H20Br2O4/c1-27-13-29-23-19(25)11-15-7-3-5-9-17(15)21(23)22-18-10-6-4-8-16(18)12-20(26)24(22)30-14-28-2/h3-12H,13-14H2,1-2H3
• Isomeric SMILES: COCOC1=C(C2=CC=CC=C2C=C1Br)C3=C(C(=CC4=CC=CC=C43)Br)OCOC
• PubChem CID: 12996399
• Molecular Weight: 532.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Brominated biphenyls
          • Level6 Polybrominated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Brominated biphenyls
• Direct Parent: Polybrominated biphenyls
• Alternative Parents: Naphthalenes Aryl bromides Acetals Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Polybrominated biphenyl - Naphthalene - Aryl halide - Aryl bromide - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polybrominated biphenyls. These are organic aromatic compounds containing a biphenyl moiety, which is substituted at two or more ring positions by a bromine 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

• Melt Point(°C): 93-95 °C
• Molecular Weight: 532.200 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 531.971 Da
• Monoisotopic Mass: 529.973 Da
• Topological Polar Surface Area: 36.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 489.000
• 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