4'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)[1,1'-biphenyl]-4-carbonitrile - ≥96% , CAS No.406482-72-2

CAS: 406482-72-2 Cat. No.: T405112 Molecular Weight: 305.18 EC Number: 878-924-6 PubChem CID: 11822881

GRADE & PURITY ≥96%

Synonyms

DTXSID50473866 | 4 inverted exclamation mark -Cyanobiphenyl-4-boronic Acid Pinacol Ester | A930640 | 4-(4-Cyanophenyl)phenylboronic acid, pinacol ester | SCHEMBL15301292 | 4'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)biphenyl-4-carbonitrile | AKOS02218

Storage

Room temperature

Specifications

Synonyms

DTXSID50473866 | 4 inverted exclamation mark -Cyanobiphenyl-4-boronic Acid Pinacol Ester | A930640 | 4-(4-Cyanophenyl)phenylboronic acid, pinacol ester | SCHEMBL15301292 | 4'-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)biphenyl-4-carbonitrile | AKOS02218

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488197771
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197771
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC=C(C=C3)C#N
• IUPAC Name: 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile
• InChIKey: UQGDIRDLIFFOHN-UHFFFAOYSA-N
• INCHI: 1S/C19H20BNO2/c1-18(2)19(3,4)23-20(22-18)17-11-9-16(10-12-17)15-7-5-14(13-21)6-8-15/h5-12H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC=C(C=C3)C#N
• PubChem CID: 11822881
• Molecular Weight: 305.18
• Reaxy-Rn: 9065189

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenylcarbonitriles
• Alternative Parents: Benzonitriles Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Nitriles Organopnictogen compounds Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenylcarbonitrile - Benzonitrile - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carbonitrile - Nitrile - Organoheterocyclic compound - Organic metalloid salt - Oxacycle - Organic metalloid moeity - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Cyanide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl 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

• Melt Point(°C): 192 °C
• Molecular Weight: 305.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 305.159 Da
• Monoisotopic Mass: 305.159 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 449.000
• 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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