(2-Chloro-3-cyanophenyl)boronic acid - ≥97% , CAS No.2172654-66-7

CAS: 2172654-66-7 Cat. No.: C1228440 Número EC: 841-492-4 PubChem CID: 124707393

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: B(C1=C(C(=CC=C1)C#N)Cl)(O)O
• IUPAC Name: (2-chloro-3-cyanophenyl)boronic acid
• InChIKey: NEEMUTRFSOHDIO-UHFFFAOYSA-N
• INCHI: 1S/C7H5BClNO2/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-3,11-12H
• Isómeros SMILES: B(C1=C(C(=CC=C1)C#N)Cl)(O)O
• CAS alternativo: 2172654-66-7
• PubChem CID: 124707393

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Chlorobenzenes Aryl chlorides Boronic acids Organic metalloid salts Nitriles Organopnictogen compounds Organochlorides Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Boronic acid - Boronic acid derivative - Organic metalloid salt - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organochloride - Organoboron compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 181.380 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 181.01 Da
• Monoisotopic Mass: 181.01 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 203.000
• 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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