3-Chlorophenylboronic acid (contains varying amounts of Anhydride) - ≥98% , CAS No.63503-60-6

CAS: 63503-60-6 Cat. No.: C396113 Peso molecular: 156.37 Número EC: 628-786-6

GRADE & PURITY ≥98%

Synonyms

SCHEMBL11815 | 3-Chlorophenylboronicacid | EN300-53026 | 3-chloro phenyl boronic acid | AC-5353 | 3-chloro phenylboronic acid | 3-chlorophenyl boronic acid | 3-chloro-phenyl boronic acid | 3-(chloro)phenylboronic acid | AM20060343 | BCP22738 | m-chlorophe

Storage

Room temperature

Shipped In

Normal

Descripción general

Product Application:

Reactant involved in:

1,4-conjugate addition reactions with ethenesulfonamides to form arylethanesulfonamides

Suzuki-Miyaura reactions with dibromotrifluoromethylbenzene

Cross-coupling reactions with diazoesters or potassium cyanate

Synthesis of biarylketones and phthalides

Synthesis of inhibitors including PDE4 inhibitors among others        

Specifications

Sinónimos

SCHEMBL11815 | 3-Chlorophenylboronicacid | EN300-53026 | 3-chloro phenyl boronic acid | AC-5353 | 3-chloro phenylboronic acid | 3-chlorophenyl boronic acid | 3-chloro-phenyl boronic acid | 3-(chloro)phenylboronic acid | AM20060343 | BCP22738 | m-chlorophe

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488192536
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192536
• Sonrisas canónicas: B(C1=CC(=CC=C1)Cl)(O)O
• IUPAC Name: (3-chlorophenyl)boronic acid
• InChIKey: SDEAGACSNFSZCU-UHFFFAOYSA-N
• INCHI: 1S/C6H6BClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
• Isómeros SMILES: B(C1=CC(=CC=C1)Cl)(O)O
• WGK Alemania: 3
• Peso molecular: 156.37
• Reaxy-Rn: 2936343
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2936343&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Boronic acids Organic metalloid salts Organochlorides Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organochloride - Organoboron compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water. soluble in ether, tetrahydrofuran,, dimethyl sulfoxide, dimethyl formamide, methanol.
• Punto de fusión (°C): 185-189°C
• Peso molecular: 156.380 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 156.015 Da
• Monoisotopic Mass: 156.015 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 110.000
• 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

Referencias

1. Kuan Wang, Jie Lan, Zhen-Hong He, Zhe Cao, Weitao Wang, Yang Yang, Zhao-Tie Liu.  (2020)  Experimental and density functional theory studies on hydroxymethylation of phenylboronic acids with paraformaldehyde over a Rh?PPh3 catalyst.  APPLIED ORGANOMETALLIC CHEMISTRY,  35  (2): (e6104).  [PMID:] [10.1002/aoc.6104]