(5-Fluoro-2-((oxolan-2-yl)methoxy)phenyl)boronic acid - ≥95% , CAS No.1310939-56-0

CAS: 1310939-56-0 Cat. No.: F1258927 Peso molecular: 240.04 Número EC: 984-296-5

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=C(C=CC(=C1)F)OCC2CCCO2)(O)O
• IUPAC Name: [5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]boronic acid
• InChIKey: CVRNSCLHDCBFQW-UHFFFAOYSA-N
• INCHI: 1S/C11H14BFO4/c13-8-3-4-11(10(6-8)12(14)15)17-7-9-2-1-5-16-9/h3-4,6,9,14-15H,1-2,5,7H2
• Peso molecular: 240.04

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 Oxolanes Boronic acids Oxacyclic compounds Organic metalloid salts Dialkyl ethers Organometalloid compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Oxolane - Boronic acid derivative - Boronic acid - Organoheterocyclic compound - Ether - Dialkyl ether - Organic metalloid salt - Oxacycle - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Organofluoride - Aromatic heteromonocyclic 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: 240.040 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 240.097 Da
• Monoisotopic Mass: 240.097 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 242.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3