4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol - ≥97%(GC) , CAS No.269409-70-3

CAS: 269409-70-3 Cat. No.: T161871 Molecular Weight: 220.08 EC Number: 627-688-0 PubChem CID: 2734624

GRADE & PURITY ≥97%(GC)

Synonyms

4-(4,4,5,5,-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol | 4-Hydroxyphenylboronic acid pinacol ester | 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2yl)phenol | 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol | FT-0644217 | T1954 | DTXSID70370404 | HY-W0

Storage

Room temperature

Shipped In

Normal

Overview

It is widely used in Suzuki coupling reactions.

Specifications

Synonyms

4-(4, 4, 5, 5, -tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenol | 4-Hydroxyphenylboronic acid pinacol ester | 4-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2yl)phenol | 4-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenol | FT-0644217 | T1954 | DTXSID70370404 | HY-W0

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488192622
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192622
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)O
• IUPAC Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• InChIKey: BICZJRAGTCRORZ-UHFFFAOYSA-N
• INCHI: 1S/C12H17BO3/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8,14H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)O
• WGK Germany: 3
• PubChem CID: 2734624
• Molecular Weight: 220.08
• Reaxy-Rn: 9327105

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-2-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-2-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-2-unsubstituted benzenoids
• Alternative Parents: Benzene and substituted derivatives Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - 1,3,2-dioxaborolane - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organoboron compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
• 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: Insoluble in water; Slightly soluble in Methanol
• Melt Point(°C): 113-117°C(lit.)
• Molecular Weight: 220.070 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 220.127 Da
• Monoisotopic Mass: 220.127 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 241.000
• 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

References

1. Long Huang, Wei Hu, Long Qun Huang, Qin Xuan Zhou, Zheng Yang Song, Heng Yu Tao, Bing Xu, Can Yang Zhang, Yi Wang, Xin-Hui Xing.  (2024)  “Two-birds-one-stone” oral nanotherapeutic designed to target intestinal integrins and regulate redox homeostasis for UC treatment.  Science Advances,  10  (30):   [PMID:39047093] [10.1126/sciadv.ado7438]