[4-(1-Ethoxyethyl)phenyl]boronic acid , CAS No.1287753-39-2

CAS: 1287753-39-2 Cat. No.: E1044774 Molecular Weight: 194.04 PubChem CID: 45791079

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)C(C)OCC)(O)O
• IUPAC Name: [4-(1-ethoxyethyl)phenyl]boronic acid
• InChIKey: OUASAVPZGSGDFJ-UHFFFAOYSA-N
• INCHI: 1S/C10H15BO3/c1-3-14-8(2)9-4-6-10(7-5-9)11(12)13/h4-8,12-13H,3H2,1-2H3
• Isomeric SMILES: B(C1=CC=C(C=C1)C(C)OCC)(O)O
• PubChem CID: 45791079
• Molecular Weight: 194.04

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Boronic acids Organic metalloid salts Dialkyl ethers Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Boronic acid - Boronic acid derivative - Organic metalloid salt - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 194.040 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 194.111 Da
• Monoisotopic Mass: 194.111 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 155.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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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