(2-Chloro-4-methoxypyridin-3-yl)boronic acid - ≥97% , CAS No.1072946-19-0

CAS: 1072946-19-0 Cat. No.: C1363268 Peso molecular: 187.39 PubChem CID: 46738776

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=CN=C1Cl)OC)(O)O
• IUPAC Name: (2-chloro-4-methoxypyridin-3-yl)boronic acid
• InChIKey: VTXXPXWIOKBFMA-UHFFFAOYSA-N
• INCHI: 1S/C6H7BClNO3/c1-12-4-2-3-9-6(8)5(4)7(10)11/h2-3,10-11H,1H3
• Isómeros SMILES: B(C1=C(C=CN=C1Cl)OC)(O)O
• PubChem CID: 46738776
• Peso molecular: 187.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: 2-halopyridines Aryl chlorides Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Boronic acid derivative - Boronic acid - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic metalloid moeity - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
• 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: 187.390 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 187.021 Da
• Monoisotopic Mass: 187.021 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 149.000
• 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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