3-Acetoxy-4-methoxyphenylboronic acid pinacol ester - ≥95% , CAS No.917757-44-9

CAS: 917757-44-9 Cat. No.: A331194 Molecular Weight: 292.14 EC Number: 690-470-9

GRADE & PURITY ≥95%

Synonyms

2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenylacetate | MFCD06795645 | AB29162 | 3-acetoxy-4-methoxyphenylboronic acid, pinacol ester, AldrichCPR | SCHEMBL3922375 | 2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate | A920370

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2-Methoxy-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenylacetate | MFCD06795645 | AB29162 | 3-acetoxy-4-methoxyphenylboronic acid, pinacol ester, AldrichCPR | SCHEMBL3922375 | 2-methoxy-5-(tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl acetate | A920370

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504768609
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768609
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)OC)OC(=O)C
• IUPAC Name: [2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate
• InChIKey: XNQOYRPBJQKOGV-UHFFFAOYSA-N
• INCHI: 1S/C15H21BO5/c1-10(17)19-13-9-11(7-8-12(13)18-6)16-20-14(2,3)15(4,5)21-16/h7-9H,1-6H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)OC)OC(=O)C
• Molecular Weight: 292.14
• Reaxy-Rn: 15426557
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15426557&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 Methoxybenzenes Anisoles Alkyl aryl ethers 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 - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - 1,3,2-dioxaborolane - Boronic acid ester - Carboxylic acid ester - Boronic acid derivative - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic metalloid salt - Oxacycle - Organic oxygen compound - Organoboron compound - Carbonyl group - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - 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

• Melt Point(°C): 106-110° C
• Molecular Weight: 292.140 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 292.148 Da
• Monoisotopic Mass: 292.148 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 380.000
• 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

XLogP3