(3-Fluoro-5-(isopropoxymethyl)phenyl)boronic acid - ≥95% , CAS No.1704063-75-1

CAS: 1704063-75-1 Cat. No.: F1285310 Peso molecular: 212.03

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(=CC(=C1)F)COC(C)C)(O)O
• IUPAC Name: [3-fluoro-5-(propan-2-yloxymethyl)phenyl]boronic acid
• InChIKey: NESLBSAKMVCBNW-UHFFFAOYSA-N
• INCHI: 1S/C10H14BFO3/c1-7(2)15-6-8-3-9(11(13)14)5-10(12)4-8/h3-5,7,13-14H,6H2,1-2H3
• Peso molecular: 212.03

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Fluorobenzenes Aryl fluorides Boronic acids Organic metalloid salts Dialkyl ethers Organometalloid compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid derivative - Boronic acid - Ether - Dialkyl ether - Organic metalloid salt - Organofluoride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organic metalloid moeity - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 212.030 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 212.102 Da
• Monoisotopic Mass: 212.102 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 190.000
• 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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