(3-((3,4-Difluorophenyl)carbamoyl)phenyl)boronic acid - ≥98% , CAS No.1072946-15-6

CAS: 1072946-15-6 Cat. No.: D1362184 Peso molecular: 277.04 PubChem CID: 46738758

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)C(=O)NC2=CC(=C(C=C2)F)F)(O)O
• IUPAC Name: [3-[(3,4-difluorophenyl)carbamoyl]phenyl]boronic acid
• InChIKey: BNTBFLHBIBBLLS-UHFFFAOYSA-N
• INCHI: 1S/C13H10BF2NO3/c15-11-5-4-10(7-12(11)16)17-13(18)8-2-1-3-9(6-8)14(19)20/h1-7,19-20H,(H,17,18)
• Isómeros SMILES: B(C1=CC(=CC=C1)C(=O)NC2=CC(=C(C=C2)F)F)(O)O
• PubChem CID: 46738758
• Peso molecular: 277.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Secondary carboxylic acid amides Boronic acids Organic metalloid salts Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic metalloid salt - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organic metalloid moeity - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,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: 277.030 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 277.072 Da
• Monoisotopic Mass: 277.072 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 346.000
• 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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