2-Chloroquinoline-3-boronic acid(contains varying amounts of Anhydride) - ≥97% , CAS No.128676-84-6

CAS: 128676-84-6 Cat. No.: C133002 Molecular Weight: 207.42 EC Number: 681-188-7

GRADE & PURITY ≥97%

Synonyms

2-Chloroquinoline-3-boronic acid|128676-84-6|(2-chloroquinolin-3-yl)boronic Acid|2-Chloroquinolin-3-boronic acid|2-Chloroquinolin-3-ylboronic acid|2-Chloro-3-quinolineboronic acid|Boronic acid, B-(2-chloro-3-quinolinyl)-|2-Chloroquinoline-3-boronicacid|2-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-Chloroquinoline-3-boronic acid | 128676-84-6 | (2-chloroquinolin-3-yl)boronic Acid | 2-Chloroquinolin-3-boronic acid | 2-Chloroquinolin-3-ylboronic acid | 2-Chloro-3-quinolineboronic acid | Boronic acid, B-(2-chloro-3-quinolinyl)- | 2-Chloroquinoline-3-boronicacid | 2-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=CC2=CC=CC=C2N=C1Cl)(O)O
• IUPAC Name: (2-chloroquinolin-3-yl)boronic acid
• InChIKey: JAQXYUOPSOXQCG-UHFFFAOYSA-N
• INCHI: 1S/C9H7BClNO2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h1-5,13-14H
• Isomeric SMILES: B(C1=CC2=CC=CC=C2N=C1Cl)(O)O
• WGK Germany: 3
• Molecular Weight: 207.42
• Reaxy-Rn: 18332691
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18332691&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Haloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloroquinolines
• Alternative Parents: 2-halopyridines Benzenoids Aryl chlorides Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organochlorides Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Boronic acid derivative - Boronic acid - Azacycle - Organic metalloid salt - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organic metalloid moeity - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine atoms.
• 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

• Melt Point(°C): 144-147°C
• Molecular Weight: 207.420 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 207.026 Da
• Monoisotopic Mass: 207.026 Da
• Topological Polar Surface Area: 53.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 205.000
• 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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