3-(tert-Butyldimethylsilyloxy)phenylboronic Acid (contains varying amounts of Anhydride) - ≥95% , CAS No.261621-12-9

CAS: 261621-12-9 Cat. No.: I169120 Molecular Weight: 252.19 EC Number: 681-775-8

GRADE & PURITY ≥95%

Synonyms

Boronic acid, [3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]phenyl]- | FT-0644147 | {3-[(tert-butyldimethylsilyl)oxy]phenyl}boronic acid | B3726 | 3-(tert-Butyldimethylsilyloxy)phenylboronic acid | 3-(t-butyldimethylsilyoxy)phenylboronic acid | 3-(TERT-BUTYLD

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Boronic acid, [3-[[(1, 1-dimethylethyl)dimethylsilyl]oxy]phenyl]- | FT-0644147 | {3-[(tert-butyldimethylsilyl)oxy]phenyl}boronic acid | B3726 | 3-(tert-Butyldimethylsilyloxy)phenylboronic acid | 3-(t-butyldimethylsilyoxy)phenylboronic acid | 3-(TERT-BUTYLD

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504762571
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762571
• Canonical Smiles: B(C1=CC(=CC=C1)O[Si](C)(C)C(C)(C)C)(O)O
• IUPAC Name: [3-[tert-butyl(dimethyl)silyl]oxyphenyl]boronic acid
• InChIKey: RDQWADDNQONTLB-UHFFFAOYSA-N
• INCHI: 1S/C12H21BO3Si/c1-12(2,3)17(4,5)16-11-8-6-7-10(9-11)13(14)15/h6-9,14-15H,1-5H3
• Isomeric SMILES: B(C1=CC(=CC=C1)O[Si](C)(C)C(C)(C)C)(O)O
• WGK Germany: 3
• Molecular Weight: 252.19
• Reaxy-Rn: 8414245
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8414245&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Trialkylheterosilanes Boronic acids Organic metalloid salts Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Trialkylheterosilane - Boronic acid - Boronic acid derivative - Organoheterosilane - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organosilicon compound - Organooxygen compound - Organic metalloid moeity - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy 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

• Solubility: Soluble in Methanol
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 86-91°C
• Molecular Weight: 252.190 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 252.135 Da
• Monoisotopic Mass: 252.135 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 251.000
• 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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