(5-Bromo-4-methylthiophen-2-yl)boronic acid - ≥95% , CAS No.1217501-16-0

CAS: 1217501-16-0 Cat. No.: B732791 Peso molecular: 220.89 Número EC: 814-510-3 PubChem CID: 46739772

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC(=C(S1)Br)C)(O)O
• IUPAC Name: (5-bromo-4-methylthiophen-2-yl)boronic acid
• InChIKey: UOYBEXPZKLEGAF-UHFFFAOYSA-N
• INCHI: 1S/C5H6BBrO2S/c1-3-2-4(6(8)9)10-5(3)7/h2,8-9H,1H3
• Isómeros SMILES: B(C1=CC(=C(S1)Br)C)(O)O
• PubChem CID: 46739772
• Peso molecular: 220.89

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 Heteroaromatic compounds Boronic acids Organic metalloid salts Organometalloid compounds Organobromides Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Aryl halide - Aryl bromide - Heteroaromatic compound - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organobromide - Organic metalloid moeity - Organohalogen compound - 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: 220.880 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 219.936 Da
• Monoisotopic Mass: 219.936 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 10
• 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

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