(E)-4-(2-(4,4,5,5-Tetrametil-1,3,2-dioxaborolan-2-il)vinil)benzonitrilo - ≥97% , CAS No.172512-93-5

CAS: 172512-93-5 Cat. No.: E191518 Peso molecular: 255.12

GRADE & PURITY ≥97%

Synonyms

XGA51293 | 4-[(E)-2-(TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)ETHENYL]BENZONITRILE | Z2312384934 | AKOS016006008 | EN300-7361548 | 4-Cyano-trans-beta-styrylboronic acid pinacol ester | DS-14546 | AMY37307 | C73312 | 4-Cyano-trans-beta-styrylboronic acidpinacol

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

XGA51293 | 4-[(E)-2-(TETRAMETHYL-1, 3, 2-DIOXABOROLAN-2-YL)ETHENYL]BENZONITRILE | Z2312384934 | AKOS016006008 | EN300-7361548 | 4-Cyano-trans-beta-styrylboronic acid pinacol ester | DS-14546 | AMY37307 | C73312 | 4-Cyano-trans-beta-styrylboronic acidpinacol

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C=CC2=CC=C(C=C2)C#N
• IUPAC Name: 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile
• InChIKey: PTVXZOZMWVSOOR-MDZDMXLPSA-N
• INCHI: 1S/C15H18BNO2/c1-14(2)15(3,4)19-16(18-14)10-9-12-5-7-13(11-17)8-6-12/h5-10H,1-4H3/b10-9+
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/C2=CC=C(C=C2)C#N
• Peso molecular: 255.12
• Reaxy-Rn: 18555061
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18555061&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Styrenes Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Nitriles Organopnictogen compounds Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Styrene - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carbonitrile - Nitrile - Organoheterocyclic compound - Organic metalloid salt - Oxacycle - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Cyanide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 255.120 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 255.143 Da
• Monoisotopic Mass: 255.143 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 384.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

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