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 Peso molecular: 305.18 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488197771
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197771
• Sonrisas canónicas: 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
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC=C(C=C3)C#N
• PubChem CID: 11822881
• Peso molecular: 305.18
• Reaxy-Rn: 9065189

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 192 °C
• Peso molecular: 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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