3-Methyl-5-(4，4，5，5-tetramethyl-1，3，2-dioxaborolan-2-yl)phenol - ≥95% , CAS No.889659-70-5

CAS: 889659-70-5 Cat. No.: M732788 Molecular Weight: 234.1 EC Number: 893-879-2 PubChem CID: 46739700

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)O)C
• IUPAC Name: 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• InChIKey: HECOEAIIOZQGFO-UHFFFAOYSA-N
• INCHI: 1S/C13H19BO3/c1-9-6-10(8-11(15)7-9)14-16-12(2,3)13(4,5)17-14/h6-8,15H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)O)C
• PubChem CID: 46739700
• Molecular Weight: 234.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Meta cresols
• Alternative Parents: Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Organoheterocyclic compound - Organic metalloid salt - Organooxygen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
• 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

• Molecular Weight: 234.100 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 234.143 Da
• Monoisotopic Mass: 234.143 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 274.000
• 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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