(3-(Difluoromethoxy)-5-fluorophenyl)boronic acid - ≥98% , CAS No.2055539-69-8

CAS: 2055539-69-8 Cat. No.: D1268628 PubChem CID: 79018154

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC(=CC(=C1)F)OC(F)F)(O)O
• IUPAC Name: [3-(difluoromethoxy)-5-fluorophenyl]boronic acid
• InChIKey: WLVLRKGGNZFFBQ-UHFFFAOYSA-N
• INCHI: 1S/C7H6BF3O3/c9-5-1-4(8(12)13)2-6(3-5)14-7(10)11/h1-3,7,12-13H
• Isómeros SMILES: B(C1=CC(=CC(=C1)F)OC(F)F)(O)O
• PubChem CID: 79018154

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Fluorobenzenes Aryl fluorides Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic metalloid moeity - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a 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

Propiedades químicas y físicas

• Peso molecular: 205.930 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 206.036 Da
• Monoisotopic Mass: 206.036 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 182.000
• 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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