N-Phenyl 3-borono-4-fluorobenzamide - ≥98% , CAS No.874289-41-5

CAS: 874289-41-5 Cat. No.: N187469 Molecular Weight: 259

GRADE & PURITY ≥98%

Synonyms

DTXSID40660248 | H11654 | A842192 | [2-fluoro-5-(phenylcarbamoyl)phenyl]boronic acid | 2-fluoro-5-(phenylcarbamoyl)phenylboronic acid | (2-Fluoro-5-(phenylcarbamoyl)phenyl)boronicacid | MFCD08235095 | N-Phenyl 3-borono-4-fluorobenzamide | 2-Fluoro-5-(phen

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID40660248 | H11654 | A842192 | [2-fluoro-5-(phenylcarbamoyl)phenyl]boronic acid | 2-fluoro-5-(phenylcarbamoyl)phenylboronic acid | (2-Fluoro-5-(phenylcarbamoyl)phenyl)boronicacid | MFCD08235095 | N-Phenyl 3-borono-4-fluorobenzamide | 2-Fluoro-5-(phen

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2)F)(O)O
• IUPAC Name: [2-fluoro-5-(phenylcarbamoyl)phenyl]boronic acid
• InChIKey: KNJJUAJHTJOKIU-UHFFFAOYSA-N
• INCHI: 1S/C13H11BFNO3/c15-12-7-6-9(8-11(12)14(18)19)13(17)16-10-4-2-1-3-5-10/h1-8,18-19H,(H,16,17)
• Isomeric SMILES: B(C1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2)F)(O)O
• Molecular Weight: 259
• Reaxy-Rn: 31798702
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31798702&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 4-halobenzoic acids and derivatives 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 - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 259.040 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 259.082 Da
• Monoisotopic Mass: 259.082 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 310.000
• 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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