3-Bromo-2-ethynylpyridine - ≥97% , CAS No.96439-99-5

CAS: 96439-99-5 Cat. No.: B1329534 Fórmula: C₇H₄BrN Peso molecular: 182.02 Número CE: 879-717-3 PubChem CID: 13400638

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

C#CC1=C(C=CC=N1)Br

IUPAC Name

3-bromo-2-ethynylpyridine

InChIKey

VINPRHPJAPWMGL-UHFFFAOYSA-N

INCHI

1S/C7H4BrN/c1-2-7-6(8)4-3-5-9-7/h1,3-5H

SMILES isoméricas

C#CC1=C(C=CC=N1)Br

PubChem CID

13400638

Peso molecular

182.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Aryl bromides Heteroaromatic compounds Azacyclic compounds Acetylides Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Aryl halide - Aryl bromide - Heteroaromatic compound - Acetylide - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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

Propriedades químicas e físicas

• Peso molecular: 182.020 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 180.953 Da
• Monoisotopic Mass: 180.953 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 135.000
• 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