3-(Benzyloxy)phenylboronic acid(contains varying amounts of Anhydride) - ≥98% , CAS No.156682-54-1

CAS: 156682-54-1 Cat. No.: B101967 Molecular Weight: 228.05 EC Number: 674-523-3

GRADE & PURITY ≥98%

Synonyms

3-(Benzyloxy)phenylboronic acid, >=95% | AS-2469 | 3-(benzyloxy)phenyl boronic acid | 3-Benzyloxyphenylboronic acid | 3-Benzyloxy-phenylboronic acid | DTXSID90370204 | (3-benzyloxyphenyl)boronic acid | 3-Benzyloxybenzeneboronic Acid | 3-benzyloxy-benzeneb

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(Benzyloxy)phenylboronic acid, >=95% | AS-2469 | 3-(benzyloxy)phenyl boronic acid | 3-Benzyloxyphenylboronic acid | 3-Benzyloxy-phenylboronic acid | DTXSID90370204 | (3-benzyloxyphenyl)boronic acid | 3-Benzyloxybenzeneboronic Acid | 3-benzyloxy-benzeneb

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192529
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192529
• Canonical Smiles: B(C1=CC(=CC=C1)OCC2=CC=CC=C2)(O)O
• IUPAC Name: (3-phenylmethoxyphenyl)boronic acid
• InChIKey: WIJNYNBSPQMJGO-UHFFFAOYSA-N
• INCHI: 1S/C13H13BO3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9,15-16H,10H2
• Isomeric SMILES: B(C1=CC(=CC=C1)OCC2=CC=CC=C2)(O)O
• WGK Germany: 3
• Molecular Weight: 228.05
• Reaxy-Rn: 6808244
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6808244&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Boronic acids Organic metalloid salts Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organoboron compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

• Solubility: Slightly soluble in water; Soluble in Methanol
• Melt Point(°C): 125-130°C
• Molecular Weight: 228.050 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 228.096 Da
• Monoisotopic Mass: 228.096 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 217.000
• 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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