4-Acetoxyphenylboronic acid pinacol ester - ≥97% , CAS No.480424-70-2

CAS: 480424-70-2 Cat. No.: A120024 Molecular Weight: 262.11 EC Number: 808-214-3

GRADE & PURITY ≥97%

Synonyms

4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYLACETATE | 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-phenylacetate | FT-0644725 | 4-Acetoxyphenylboronic acid pinacol ester | T3224 | [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] Acetate

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(4, 4, 5, 5-TETRAMETHYL-1, 3, 2-DIOXABOROLAN-2-YL)PHENYLACETATE | 4-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)-phenylacetate | FT-0644725 | 4-Acetoxyphenylboronic acid pinacol ester | T3224 | [4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl] Acetate

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488193562
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193562
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)OC(=O)C
• IUPAC Name: [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate
• InChIKey: KHBAJCWEQNVCSN-UHFFFAOYSA-N
• INCHI: 1S/C14H19BO4/c1-10(16)17-12-8-6-11(7-9-12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)OC(=O)C
• WGK Germany: 3
• Molecular Weight: 262.11
• Reaxy-Rn: 9628148
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9628148&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Dioxaborolanes Boronic acid esters Carboxylic acid esters Oxacyclic compounds Organic metalloid salts Monocarboxylic acids and derivatives Organoboron compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Monocyclic benzene moiety - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Organic metalloid salt - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organoboron compound - Organooxygen compound - Carbonyl group - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

• Sensitivity: Hygroscopic
• Melt Point(°C): 67-71°C
• Molecular Weight: 262.110 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 262.138 Da
• Monoisotopic Mass: 262.138 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 329.000
• 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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