3-(2-Ethoxy-2-oxoethoxy)phenylboronic acid - ≥97% , CAS No.957062-63-4

CAS: 957062-63-4 Cat. No.: E188764 Formule: C₁₀H₁₃BO₅ Poids moléculaire: 224

GRADE & PURITY ≥97%

Synonyms

3-(2-Ethoxy-2-oxoethoxy)benzeneboronic acid | (3-(2-Ethoxy-2-oxoethoxy)phenyl)boronicacid | A12958 | (3-(2-Ethoxy-2-oxoethoxy)phenyl)boronic acid | AKOS015838703 | DTXSID50656995 | [3-(2-ethoxy-2-oxoethoxy)phenyl]boronic acid | MFCD09878321 | 3-(2-Ethoxy-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

3-(2-Ethoxy-2-oxoethoxy)benzeneboronic acid | (3-(2-Ethoxy-2-oxoethoxy)phenyl)boronicacid | A12958 | (3-(2-Ethoxy-2-oxoethoxy)phenyl)boronic acid | AKOS015838703 | DTXSID50656995 | [3-(2-ethoxy-2-oxoethoxy)phenyl]boronic acid | MFCD09878321 | 3-(2-Ethoxy-

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Sourires canoniques

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

IUPAC Name

[3-(2-ethoxy-2-oxoethoxy)phenyl]boronic acid

InChIKey

KJVPNIFNXDECMJ-UHFFFAOYSA-N

INCHI

1S/C10H13BO5/c1-2-15-10(12)7-16-9-5-3-4-8(6-9)11(13)14/h3-6,13-14H,2,7H2,1H3

Isomères SMILES

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

Poids moléculaire

224

Reaxy-Rn

23122556

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23122556&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Carboxylic acid esters Boronic acids Organic metalloid salts Monocarboxylic acids and derivatives Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Boronic acid derivative - Boronic acid - Carboxylic acid ester - Organic metalloid salt - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organic metalloid moeity - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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: 224.020 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 224.086 Da
• Monoisotopic Mass: 224.086 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 221.000
• 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