4-Ethoxy-3-fluoro-2-formylphenylboronic acid - ≥95% , CAS No.1246404-48-7

CAS: 1246404-48-7 Cat. No.: E1044800 Formula: C₉H₁₀BO₄F Peso molecolare: 211.98 PubChem CID: 46918610

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

B(C1=C(C(=C(C=C1)OCC)F)C=O)(O)O

IUPAC Name

(4-ethoxy-3-fluoro-2-formylphenyl)boronic acid

InChIKey

VLMZKIWLAAGVCK-UHFFFAOYSA-N

INCHI

1S/C9H10BFO4/c1-2-15-8-4-3-7(10(13)14)6(5-12)9(8)11/h3-5,13-14H,2H2,1H3

Isomeri SMILES

B(C1=C(C(=C(C=C1)OCC)F)C=O)(O)O

PubChem CID

46918610

Peso molecolare

211.98

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 Benzoyl derivatives Benzaldehydes Fluorobenzenes Alkyl aryl ethers Aryl fluorides Vinylogous halides Boronic acids Organic metalloid salts Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzaldehyde - Benzoyl - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl-aldehyde - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Vinylogous halide - Boronic acid derivative - Boronic acid - Ether - Organic metalloid salt - Organooxygen compound - Organic oxide - Organohalogen compound - Organic oxygen compound - Organic metalloid moeity - Hydrocarbon derivative - Organofluoride - Aldehyde - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 211.980 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 212.066 Da
• Monoisotopic Mass: 212.066 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 214.000
• 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

XLogP3