(3-Hydroxy-5-(trifluoromethoxy)phenyl)boronic acid - ≥98% , CAS No.957120-22-8

CAS: 957120-22-8 Cat. No.: H1364225 Peso molecular: 221.93 Número EC: 805-276-3 PubChem CID: 44717692

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)OC(F)(F)F)O)(O)O
• IUPAC Name: [3-hydroxy-5-(trifluoromethoxy)phenyl]boronic acid
• InChIKey: WYDLDYUQPJRETJ-UHFFFAOYSA-N
• INCHI: 1S/C7H6BF3O4/c9-7(10,11)15-6-2-4(8(13)14)1-5(12)3-6/h1-3,12-14H
• Isómeros SMILES: B(C1=CC(=CC(=C1)OC(F)(F)F)O)(O)O
• PubChem CID: 44717692
• Peso molecular: 221.93

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 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Trihalomethanes Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - Trihalomethane - Organic metalloid salt - Organooxygen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Halomethane - 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: 221.930 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 222.031 Da
• Monoisotopic Mass: 222.031 Da
• Topological Polar Surface Area: 69.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 211.000
• 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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