(3-Fluoro-2-formyl-4-methylphenyl)boronic acid - ≥95% , CAS No.1451391-40-4

CAS: 1451391-40-4 Cat. No.: F1318146 PubChem CID: 73553515

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(=C(C=C1)C)F)C=O)(O)O
• IUPAC Name: (3-fluoro-2-formyl-4-methylphenyl)boronic acid
• InChIKey: UMRRBNLPJKNGMZ-UHFFFAOYSA-N
• INCHI: 1S/C8H8BFO3/c1-5-2-3-7(9(12)13)6(4-11)8(5)10/h2-4,12-13H,1H3
• Isómeros SMILES: B(C1=C(C(=C(C=C1)C)F)C=O)(O)O
• CAS alternativo: 1451391-40-4
• PubChem CID: 73553515

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Toluenes Fluorobenzenes Aryl fluorides Vinylogous halides Boronic acids Organic metalloid salts Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - Fluorobenzene - Halobenzene - Toluene - Aryl-aldehyde - Aryl fluoride - Aryl halide - Vinylogous halide - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organooxygen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Aldehyde - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 181.960 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 182.055 Da
• Monoisotopic Mass: 182.055 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 188.000
• 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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