2-(3,5-Dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane - ≥97%(GC) , CAS No.325142-93-6

CAS: 325142-93-6 Cat. No.: D155830 Molecular Weight: 232.13 EC Number: 679-697-4

GRADE & PURITY ≥97%(GC)

Synonyms

EN300-1425750 | SCHEMBL4020523 | SY055100 | FT-0737006 | 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-m-xylene | AKOS015841979 | (3,5-Dimethylphenyl)boronic acid pinacol ester | MFCD10000955 | A913078 | AMY25640 | 2-(3,5-Dimethylphenyl)-4,4,5,5-tetrame

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-1425750 | SCHEMBL4020523 | SY055100 | FT-0737006 | 5-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)-m-xylene | AKOS015841979 | (3, 5-Dimethylphenyl)boronic acid pinacol ester | MFCD10000955 | A913078 | AMY25640 | 2-(3, 5-Dimethylphenyl)-4, 4, 5, 5-tetrame

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488198998
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198998
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C)C
• IUPAC Name: 2-(3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• InChIKey: XWCNEQGQJTWRHX-UHFFFAOYSA-N
• INCHI: 1S/C14H21BO2/c1-10-7-11(2)9-12(8-10)15-16-13(3,4)14(5,6)17-15/h7-9H,1-6H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C)C
• Molecular Weight: 232.13
• Reaxy-Rn: 8906180
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8906180&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: m-Xylenes
• Alternative Parents: Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: M-xylene - 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 m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
• 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: Soluble in Methanol
• Melt Point(°C): 112 °C
• Molecular Weight: 232.130 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 232.163 Da
• Monoisotopic Mass: 232.163 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 262.000
• 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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