(3,4-Difluoro-5-morpholinophenyl)boronic acid - ≥98% , CAS No.1704067-18-4

CAS: 1704067-18-4 Cat. No.: D1310525 Molecular Weight: 243.02

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=C(C(=C1)F)F)N2CCOCC2)(O)O
• IUPAC Name: (3,4-difluoro-5-morpholin-4-ylphenyl)boronic acid
• InChIKey: UGEHYGVQNISVFA-UHFFFAOYSA-N
• INCHI: 1S/C10H12BF2NO3/c12-8-5-7(11(15)16)6-9(10(8)13)14-1-3-17-4-2-14/h5-6,15-16H,1-4H2
• Molecular Weight: 243.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Aryl fluorides Boronic acids Oxacyclic compounds Organic metalloid salts Dialkyl ethers Azacyclic compounds Organometalloid compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Boronic acid derivative - Boronic acid - Tertiary amine - Oxacycle - Azacycle - Dialkyl ether - Ether - Organic metalloid salt - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Organohalogen compound - Organic metalloid moeity - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 243.020 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 243.088 Da
• Monoisotopic Mass: 243.088 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 254.000
• 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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