3-(2-Methoxy-2-oxoethoxy)phenylboronic acid - ≥95% , CAS No.1256355-55-1

CAS: 1256355-55-1 Cat. No.: M1049125 Molecular Weight: 209.99 PubChem CID: 53216731

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC=C1)OCC(=O)OC)(O)O
• IUPAC Name: [3-(2-methoxy-2-oxoethoxy)phenyl]boronic acid
• InChIKey: VSRAAFKSKNZJMC-UHFFFAOYSA-N
• INCHI: 1S/C9H11BO5/c1-14-9(11)6-15-8-4-2-3-7(5-8)10(12)13/h2-5,12-13H,6H2,1H3
• Isomeric SMILES: B(C1=CC(=CC=C1)OCC(=O)OC)(O)O
• PubChem CID: 53216731
• Molecular Weight: 209.99

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Methyl 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 - Methyl ester - 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

Chemical and Physical Properties

• Molecular Weight: 209.990 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 210.07 Da
• Monoisotopic Mass: 210.07 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 209.000
• 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