2-Fluoro-3-(morpholine-4-carbonyl)phenylboronic acid - ≥98% , CAS No.1704074-05-4

CAS: 1704074-05-4 Cat. No.: F982786 Molecular Weight: 253.040

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=C(C(=CC=C1)C(=O)N2CCOCC2)F)(O)O
• IUPAC Name: [2-fluoro-3-(morpholine-4-carbonyl)phenyl]boronic acid
• InChIKey: UQWYKOFZFASCHO-UHFFFAOYSA-N
• INCHI: 1S/C11H13BFNO4/c13-10-8(2-1-3-9(10)12(16)17)11(15)14-4-6-18-7-5-14/h1-3,16-17H,4-7H2
• Molecular Weight: 253.040

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 2-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: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Morpholine carboxylic acids and derivatives Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Tertiary carboxylic acid amides Boronic acids Dialkyl ethers Oxacyclic compounds Azacyclic compounds Organic metalloid salts Organic oxides Hydrocarbon derivatives Organofluorides Organometalloid compounds Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Morpholine-4-carboxylic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Oxazinane - Morpholine - Vinylogous halide - Tertiary carboxylic acid amide - Boronic acid derivative - Boronic acid - Carboxamide group - Oxacycle - Azacycle - Organic metalloid salt - Carboxylic acid derivative - Dialkyl ether - Ether - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-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: 253.040 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 253.092 Da
• Monoisotopic Mass: 253.092 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 299.000
• 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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