(3-Chloro-4-methoxy-5-methylphenyl)boronic acid - ≥95% , CAS No.1050509-76-6

CAS: 1050509-76-6 Cat. No.: C1292827 Peso molecular: 200.43 PubChem CID: 4197350

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC(=C(C(=C1)Cl)OC)C)(O)O
• IUPAC Name: (3-chloro-4-methoxy-5-methylphenyl)boronic acid
• InChIKey: KTMAQAZAWBZDNC-UHFFFAOYSA-N
• INCHI: 1S/C8H10BClO3/c1-5-3-6(9(11)12)4-7(10)8(5)13-2/h3-4,11-12H,1-2H3
• Isómeros SMILES: B(C1=CC(=C(C(=C1)Cl)OC)C)(O)O
• PubChem CID: 4197350
• Peso molecular: 200.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Toluenes Chlorobenzenes Alkyl aryl ethers Aryl chlorides Boronic acids Organic metalloid salts Organometalloid compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Toluene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Boronic acid - Boronic acid derivative - Ether - Organic metalloid salt - Organochloride - Organic metalloid moeity - Organohalogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 200.430 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 200.041 Da
• Monoisotopic Mass: 200.041 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 167.000
• 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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