2-Bromo-5-ethynylthiophene - ≥98% , CAS No.105995-73-1

CAS: 105995-73-1 Cat. No.: B726536 Peso molecular: 187.06 PubChem CID: 12187525

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C#CC1=CC=C(S1)Br
• IUPAC Name: 2-bromo-5-ethynylthiophene
• InChIKey: UYVDCGFLVLPESJ-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrS/c1-2-5-3-4-6(7)8-5/h1,3-4H
• Isómeros SMILES: C#CC1=CC=C(S1)Br
• PubChem CID: 12187525
• Peso molecular: 187.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass 2,5-disubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: 2,5-disubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-disubstituted thiophenes
• Alternative Parents: Aryl bromides Heteroaromatic compounds Acetylides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,5-disubstituted thiophene - Aryl halide - Aryl bromide - Heteroaromatic compound - Acetylide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
• 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

Propiedades químicas y físicas

• Peso molecular: 187.060 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 185.914 Da
• Monoisotopic Mass: 185.914 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 124.000
• 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