2-Chloro-4-hydroxyphenylboronic acid(contains varying amounts of Anhydride) - ≥98% , CAS No.766549-26-2

CAS: 766549-26-2 Cat. No.: C590126 Molecular Weight: 172.37

GRADE & PURITY ≥98%

Synonyms

(2-chloranyl-4-oxidanyl-phenyl)boronic acid | 2-CHLORO-4-HYDROXYPHENYLBORONICACID | A838781 | MFCD02684320 | Boronic acid, B-(2-chloro-4-hydroxyphenyl)- | SCHEMBL15229426 | 2-CHLORO-4-HYDROXYPHENYLBORONIC ACID | AM1183 | NRBQMBXPVAUMJY-UHFFFAOYSA-N | AB12

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(2-chloranyl-4-oxidanyl-phenyl)boronic acid | 2-CHLORO-4-HYDROXYPHENYLBORONICACID | A838781 | MFCD02684320 | Boronic acid, B-(2-chloro-4-hydroxyphenyl)- | SCHEMBL15229426 | 2-CHLORO-4-HYDROXYPHENYLBORONIC ACID | AM1183 | NRBQMBXPVAUMJY-UHFFFAOYSA-N | AB12

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=C(C=C1)O)Cl)(O)O
• IUPAC Name: (2-chloro-4-hydroxyphenyl)boronic acid
• InChIKey: NRBQMBXPVAUMJY-UHFFFAOYSA-N
• INCHI: 1S/C6H6BClO3/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,9-11H
• Isomeric SMILES: B(C1=C(C=C(C=C1)O)Cl)(O)O
• Molecular Weight: 172.37
• Reaxy-Rn: 9698117
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9698117&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Chlorophenols
          • Level6 M-chlorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Chlorophenols
• Direct Parent: M-chlorophenols
• Alternative Parents: Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - Organic metalloid salt - Organochloride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-chlorophenols. These are chlorophenols carrying a iodine at the C3 position of the benzene ring.
• 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: 172.370 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 172.01 Da
• Monoisotopic Mass: 172.01 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 133.000
• 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

XLogP3