(4-ethoxy-2，3，5，6-tetrafluorophenyl)boronic acid - ≥98% , CAS No.871125-72-3

CAS: 871125-72-3 Cat. No.: B728698 Peso molecular: 237.94 PubChem CID: 16218042

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=C(C(=C(C(=C1F)F)OCC)F)F)(O)O
• IUPAC Name: (4-ethoxy-2,3,5,6-tetrafluorophenyl)boronic acid
• InChIKey: IPNVLSNRALXTDR-UHFFFAOYSA-N
• INCHI: 1S/C8H7BF4O3/c1-2-16-8-6(12)4(10)3(9(14)15)5(11)7(8)13/h14-15H,2H2,1H3
• Isómeros SMILES: B(C1=C(C(=C(C(=C1F)F)OCC)F)F)(O)O
• WGK Alemania: 3
• PubChem CID: 16218042
• Peso molecular: 237.94

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 Alkyl aryl ethers Aryl fluorides Boronic acids Organic metalloid salts Organofluorides Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - Organic metalloid salt - Ether - Organic oxygen compound - Organohalogen compound - Organoboron compound - Organofluoride - Organooxygen compound - Organic salt - Hydrocarbon derivative - 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: 237.950 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 238.042 Da
• Monoisotopic Mass: 238.042 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 217.000
• 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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