4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile - ≥98%(GC)(T) , CAS No.171364-82-2

CAS: 171364-82-2 Cat. No.: T161868 Molecular Weight: 229.09 EC Number: 626-346-8 PubChem CID: 2734625

GRADE & PURITY ≥98%(GC)(T)

Synonyms

FT-0643642 | AM62749 | 4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzonitrile | 4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzonitrile | SCHEMBL476909 | AS-2265 | MFCD03093897 | T3350 | 2-(4-CYANOPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0643642 | AM62749 | 4-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)benzonitrile | 4-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-benzonitrile | SCHEMBL476909 | AS-2265 | MFCD03093897 | T3350 | 2-(4-CYANOPHENYL)-4, 4, 5, 5-TETRAMETHYL-1, 3, 2-DIOXABOROLAN

Specifications & Purity

≥98%(GC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)(T)

Names and Identifiers

• Pubchem Sid: 488192623
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192623
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C#N
• IUPAC Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• InChIKey: HOPDTPGXBZCBNP-UHFFFAOYSA-N
• INCHI: 1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C#N
• WGK Germany: 3
• PubChem CID: 2734625
• Molecular Weight: 229.09
• Reaxy-Rn: 7705467

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Nitriles Organopnictogen compounds Organooxygen compounds Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carbonitrile - Nitrile - Organoheterocyclic compound - Organic metalloid salt - Oxacycle - Organonitrogen compound - Organoboron compound - Organic nitrogen compound - Organooxygen compound - Organic salt - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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): 99 °C
• Molecular Weight: 229.080 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 229.127 Da
• Monoisotopic Mass: 229.127 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 321.000
• 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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