N-Methoxy 3-borono-4-fluorobenzamide - ≥98% , CAS No.874289-58-4

CAS: 874289-58-4 Cat. No.: N187474 Molecular Weight: 213 EC Number: 688-425-3 PubChem CID: 44717486

GRADE & PURITY ≥98%

Synonyms

(2-Fluoro-5-(methoxycarbamoyl)phenyl)boronic acid | A842204 | MFCD08436032 | N-Methoxy 3-borono-4-fluorobenzamide | 2-Fluoro-5-(methoxycarbamoyl)benzeneboronic acid | H11653 | BS-24120 | 2-fluoro-5-(methoxycarbamoyl)phenylboronic acid | (2-Fluoro-5-(metho

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2-Fluoro-5-(methoxycarbamoyl)phenyl)boronic acid | A842204 | MFCD08436032 | N-Methoxy 3-borono-4-fluorobenzamide | 2-Fluoro-5-(methoxycarbamoyl)benzeneboronic acid | H11653 | BS-24120 | 2-fluoro-5-(methoxycarbamoyl)phenylboronic acid | (2-Fluoro-5-(metho

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=CC(=C1)C(=O)NOC)F)(O)O
• IUPAC Name: [2-fluoro-5-(methoxycarbamoyl)phenyl]boronic acid
• InChIKey: BICVNGATAFRLPE-UHFFFAOYSA-N
• INCHI: 1S/C8H9BFNO4/c1-15-11-8(12)5-2-3-7(10)6(4-5)9(13)14/h2-4,13-14H,1H3,(H,11,12)
• Isomeric SMILES: B(C1=C(C=CC(=C1)C(=O)NOC)F)(O)O
• PubChem CID: 44717486
• Molecular Weight: 213

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Fluorobenzenes Aryl fluorides Boronic acids Organic metalloid salts Carboxylic acids and derivatives Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid derivative - Boronic acid - Organic metalloid salt - Carboxylic acid derivative - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic metalloid moeity - Organofluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the 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

Chemical and Physical Properties

• Molecular Weight: 212.970 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 213.061 Da
• Monoisotopic Mass: 213.061 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 229.000
• 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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