3-Ethoxy-2-fluoro-5-methylphenylboronic acid - ≥97% , CAS No.2096333-49-0

CAS: 2096333-49-0 Cat. No.: E975778 Formule: C₉H₁₂BFO₃ Poids moléculaire: 198 PubChem CID: 56776668

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

Sourires canoniques

B(C1=CC(=CC(=C1F)OCC)C)(O)O

IUPAC Name

(3-ethoxy-2-fluoro-5-methylphenyl)boronic acid

InChIKey

UBTGSIOBPBXJMG-UHFFFAOYSA-N

INCHI

1S/C9H12BFO3/c1-3-14-8-5-6(2)4-7(9(8)11)10(12)13/h4-5,12-13H,3H2,1-2H3

Isomères SMILES

B(C1=CC(=CC(=C1F)OCC)C)(O)O

PubChem CID

56776668

Poids moléculaire

198

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Toluenes Fluorobenzenes Alkyl aryl ethers Aryl fluorides Boronic acids Organic metalloid salts Organometalloid compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - Ether - Organic metalloid salt - Organofluoride - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a 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

Propriétés chimiques et physiques

• Poids moléculaire: 198.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 198.086 Da
• Monoisotopic Mass: 198.086 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 179.000
• 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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