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

CAS: 1287753-39-2 Cat. No.: E1044774 Formula: C₁₀H₁₅BO₃ Peso molecolare: 194.04 PubChem CID: 45791079

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

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

Isomeri SMILES

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

PubChem CID

45791079

Peso molecolare

194.04

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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

XLogP3