4,4′-Dibromo-2,2′-dinitrobiphenyl - ≥97% , CAS No.91371-12-9

CAS: 91371-12-9 Cat. No.: D434575 Summenformel: C12H6Br2N2O4 EG-Nummer: 694-376-9

GRADE & PURITY ≥97%

Synonyms

AB9025 | 1,1'-Biphenyl, 4,4'-dibromo-2,2'-dinitro- | DTXSID30434738 | SCHEMBL204357 | 4,4'-Dibromo-2,2'-dinitro-1,1'-biphenyl | 4,4 inverted exclamation mark -Dibromo-2,2 inverted exclamation mark -dinitrobiphenyl | REUCYFQYHWKXPH-UHFFFAOYSA-N | SY038658

Storage

Room temperature

Specifications

Synonyme

AB9025 | 1,1'-Biphenyl, 4,4'-dibromo-2,2'-dinitro- | DTXSID30434738 | SCHEMBL204357 | 4,4'-Dibromo-2,2'-dinitro-1,1'-biphenyl | 4,4 inverted exclamation mark -Dibromo-2,2 inverted exclamation mark -dinitrobiphenyl | REUCYFQYHWKXPH-UHFFFAOYSA-N | SY038658

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=C(C=C1Br)[N+](=O)[O-])C2=C(C=C(C=C2)Br)[N+](=O)[O-]
• IUPAC Name: 4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene
• InChIKey: REUCYFQYHWKXPH-UHFFFAOYSA-N
• INCHI: 1S/C12H6Br2N2O4/c13-7-1-3-9(11(5-7)15(17)18)10-4-2-8(14)6-12(10)16(19)20/h1-6H
• Isomere SMILES: C1=CC(=C(C=C1Br)[N+](=O)[O-])C2=C(C=C(C=C2)Br)[N+](=O)[O-]
• Reaxy-Rn: 2390110
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2390110&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Ebene5 Brominated biphenyls
          • Ebene6 Polybrominated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Brominated biphenyls
• Direct Parent: Polybrominated biphenyls
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polybrominated biphenyl - Nitrobenzene - Nitroaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 401.990 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 401.867 Da
• Monoisotopic Mass: 399.869 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 349.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 91371-12-9, the molecular formula is C12H6Br2N2O4. InChIKey REUCYFQYHWKXPH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.