2-Cyanomethylphenylboronic acid, pinacol ester - ≥98% , CAS No.325141-71-7

CAS: 325141-71-7 Cat. No.: C183701 Peso molecular: 243.1 Número EC: 853-432-4

GRADE & PURITY ≥98%

Synonyms

FIARMBRSPSECPP-UHFFFAOYSA-N | EN300-212495 | AB11169 | (2-Cyanomethylphenyl)boronic acid,pinacol ester | A875598 | DTXSID50397058 | 2-Cyanomethylphenylboronic acid, pinacol ester | PS-9708 | SY278400 | [2-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phe

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

FIARMBRSPSECPP-UHFFFAOYSA-N | EN300-212495 | AB11169 | (2-Cyanomethylphenyl)boronic acid, pinacol ester | A875598 | DTXSID50397058 | 2-Cyanomethylphenylboronic acid, pinacol ester | PS-9708 | SY278400 | [2-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-phe

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2CC#N
• IUPAC Name: 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
• InChIKey: FIARMBRSPSECPP-UHFFFAOYSA-N
• INCHI: 1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)12-8-6-5-7-11(12)9-10-16/h5-8H,9H2,1-4H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2CC#N
• Peso molecular: 243.1
• Reaxy-Rn: 8690352
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8690352&ln=

Taxonomic Classification

Taxonomy Tree

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

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

• Peso molecular: 243.110 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 243.143 Da
• Monoisotopic Mass: 243.143 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 342.000
• 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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