3-AMino-5-broMo-2-cyanothiophene - ≥97% , CAS No.1017789-14-8

CAS: 1017789-14-8 Cat. No.: A731613 Peso molecular: 203.07 PubChem CID: 27281495

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(SC(=C1N)C#N)Br
• IUPAC Name: 3-amino-5-bromothiophene-2-carbonitrile
• InChIKey: PZSQZPJVLKWSQD-UHFFFAOYSA-N
• INCHI: 1S/C5H3BrN2S/c6-5-1-3(8)4(2-7)9-5/h1H,8H2
• Isómeros SMILES: C1=C(SC(=C1N)C#N)Br
• PubChem CID: 27281495
• Peso molecular: 203.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass 2,3,5-trisubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: 2,3,5-trisubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,3,5-trisubstituted thiophenes
• Alternative Parents: Aryl bromides Aminothiophenes Heteroaromatic compounds Nitriles Primary amines Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Aminothiophene - Aryl bromide - Aryl halide - Heteroaromatic compound - Nitrile - Carbonitrile - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- 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: 203.060 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 201.92 Da
• Monoisotopic Mass: 201.92 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 152.000
• 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