(3，5-Difluoro-4-(hydroxymethyl)phenyl)boronic acid - ≥98% , CAS No.917969-79-0

CAS: 917969-79-0 Cat. No.: P732186 Peso molecular: 187.94 Número EC: 801-890-0 PubChem CID: 44754772

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(=C(C(=C1)F)CO)F)(O)O
• IUPAC Name: [3,5-difluoro-4-(hydroxymethyl)phenyl]boronic acid
• InChIKey: ZAVFFEDOMNZWQE-UHFFFAOYSA-N
• INCHI: 1S/C7H7BF2O3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-2,11-13H,3H2
• Isómeros SMILES: B(C1=CC(=C(C(=C1)F)CO)F)(O)O
• PubChem CID: 44754772
• Peso molecular: 187.94

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Fluorobenzenes Aryl fluorides Boronic acids Organic metalloid salts Primary alcohols Organometalloid compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid derivative - Boronic acid - Organic metalloid salt - Alcohol - Organohalogen compound - Organic metalloid moeity - Organofluoride - Organooxygen compound - Primary alcohol - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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: 187.940 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 188.046 Da
• Monoisotopic Mass: 188.046 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 158.000
• 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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