4,4,5,5-Tetramethyl-2-(o-tolyl)-1,3,2-dioxaborolane - ≥97%(GC) , CAS No.195062-59-0

CAS: 195062-59-0 Cat. No.: T162797 Molecular Weight: 218.1 EC Number: 805-583-2 PubChem CID: 10704008

GRADE & PURITY ≥97%(GC)

Synonyms

2-Tolylboronic acid pinacol ester | 2-Methylphenylboronic acid pinacol ester | AS-2518 | SY051221 | AM808111 | EN300-155802 | FT-0686847 | o-Tolylboronic Acid Pinacol Ester | 4,4,5,5-tetramethyl-2-o-tolyl-1,3,2-dioxaborolane;2-Tolylboronic acid pinacol es

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Tolylboronic acid pinacol ester | 2-Methylphenylboronic acid pinacol ester | AS-2518 | SY051221 | AM808111 | EN300-155802 | FT-0686847 | o-Tolylboronic Acid Pinacol Ester | 4, 4, 5, 5-tetramethyl-2-o-tolyl-1, 3, 2-dioxaborolane;2-Tolylboronic acid pinacol es

Specifications & Purity

≥97%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488196787
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196787
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2C
• IUPAC Name: 4,4,5,5-tetramethyl-2-(2-methylphenyl)-1,3,2-dioxaborolane
• InChIKey: NUFSJKMRPYGNHV-UHFFFAOYSA-N
• INCHI: 1S/C13H19BO2/c1-10-8-6-7-9-11(10)14-15-12(2,3)13(4,5)16-14/h6-9H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2C
• PubChem CID: 10704008
• Molecular Weight: 218.1
• Reaxy-Rn: 7807736

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Toluene - 1,3,2-dioxaborolane - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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: air sensitive
• Refractive Index: 1.5
• Flash Point(°C): 137 °C
• Melt Point(°C): 18 °C
• Molecular Weight: 218.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 218.148 Da
• Monoisotopic Mass: 218.148 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 247.000
• 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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