[6-Chloro-5-(trifluoromethyl)pyridin-3-YL]boronic acid - ≥97% , CAS No.2096336-32-0

CAS: 2096336-32-0 Cat. No.: C994070 Molecular Weight: 225.36 PubChem CID: 72213899

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=C(N=C1)Cl)C(F)(F)F)(O)O
• IUPAC Name: [6-chloro-5-(trifluoromethyl)pyridin-3-yl]boronic acid
• InChIKey: GSOLWICWOIAQAW-UHFFFAOYSA-N
• INCHI: 1S/C6H4BClF3NO2/c8-5-4(6(9,10)11)1-3(2-12-5)7(13)14/h1-2,13-14H
• Isomeric SMILES: B(C1=CC(=C(N=C1)Cl)C(F)(F)F)(O)O
• PubChem CID: 72213899
• Molecular Weight: 225.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-halopyridines
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organofluorides Organochlorides Organic oxygen compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Boronic acid derivative - Boronic acid - Azacycle - Organic metalloid salt - Organofluoride - Organochloride - Organic metalloid moeity - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
• 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

Chemical and Physical Properties

• Molecular Weight: 225.360 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 224.998 Da
• Monoisotopic Mass: 224.998 Da
• Topological Polar Surface Area: 53.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 204.000
• 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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