(2-((4-(2-Methoxyethyl)phenoxy)methyl)phenyl)boronic acid - ≥98% , CAS No.871126-29-3

CAS: 871126-29-3 Cat. No.: P728702 Molecular Weight: 286.13 EC Number: 623-430-6 PubChem CID: 16218068

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC=CC=C1COC2=CC=C(C=C2)CCOC)(O)O
• IUPAC Name: [2-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]boronic acid
• InChIKey: AIHKULKLGCOJRY-UHFFFAOYSA-N
• INCHI: 1S/C16H19BO4/c1-20-11-10-13-6-8-15(9-7-13)21-12-14-4-2-3-5-16(14)17(18)19/h2-9,18-19H,10-12H2,1H3
• Isomeric SMILES: B(C1=CC=CC=C1COC2=CC=C(C=C2)CCOC)(O)O
• PubChem CID: 16218068
• Molecular Weight: 286.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Tyrosols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Tyrosols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tyrosols and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Boronic acids Organic metalloid salts Dialkyl ethers Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosol derivative - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - Organic metalloid salt - Dialkyl ether - Ether - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Organoboron compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tyrosols and derivatives. These are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.
• 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: 286.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 286.138 Da
• Monoisotopic Mass: 286.138 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 279.000
• 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

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