2,5-Dibromobenzonitrile - ≥95% , CAS No.57381-41-6

CAS: 57381-41-6 Cat. No.: D589529 Summenformel: C₇H₃Br₂N Molekulargewicht: 260.91

GRADE & PURITY ≥95%

Synonyms

MFCD00672994 | D70814 | SY104428 | AS-57919 | DTXSID80450569 | AKOS022274201 | Benzonitrile, 2,5-dibromo- | 2,5-dibromobenzonitrile | SCHEMBL1343188 | AB92986

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyme

MFCD00672994 | D70814 | SY104428 | AS-57919 | DTXSID80450569 | AKOS022274201 | Benzonitrile, 2,5-dibromo- | 2,5-dibromobenzonitrile | SCHEMBL1343188 | AB92986

Spezifikationen & Reinheit

≥95%

Storage

Room temperature,Desiccated

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Pubchem Sid: 504765825
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765825
• Kanonisches Lächeln: C1=CC(=C(C=C1Br)C#N)Br
• IUPAC Name: 2,5-dibromobenzonitrile
• InChIKey: ATOKQLGYVAAFEC-UHFFFAOYSA-N
• INCHI: 1S/C7H3Br2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
• Isomere SMILES: C1=CC(=C(C=C1Br)C#N)Br
• Molekulargewicht: 260.91
• Reaxy-Rn: 2574964
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2574964&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Bromobenzenes Aryl bromides Nitriles Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

• Schmelzpunkt (°C): 140-143°C
• Molekulargewicht: 260.910 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 260.861 Da
• Monoisotopic Mass: 258.863 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 160.000
• 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

Referenzen

1. Qing Jiang, Yunye Huang, Zhen Lu, Yuanhao Lin, Xiafeng Liao, Danni Tang, Linxi Hou, Longqiang Xiao.  (2025)  Structure-oriented optimization of hierarchical porous conjugated polymers for enhanced PET-RAFT polymerization.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2025.116366]

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 57381-41-6, the molecular formula is C7H3Br2N, and the molecular weight is 260.91 g/mol. InChIKey ATOKQLGYVAAFEC-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.