3-(2,2-Dicyanovinyl)phenylboronic acid - ≥98% , CAS No.957034-31-0

CAS: 957034-31-0 Cat. No.: D188684 Peso molecular: 198

GRADE & PURITY ≥98%

Synonyms

DTXSID90657401 | BS-29886 | [3-(2,2-dicyanoethenyl)phenyl]boronic acid | MFCD06214067 | 3-(2,2-Dicyanovinyl)phenylboronic acid | SCHEMBL2556610 | (3-(2,2-Dicyanovinyl)phenyl)boronicacid | 3-(2,2-Dicyanovinyl)benzeneboronic acid | (3-(2,2-Dicyanovinyl)phen

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID90657401 | BS-29886 | [3-(2, 2-dicyanoethenyl)phenyl]boronic acid | MFCD06214067 | 3-(2, 2-Dicyanovinyl)phenylboronic acid | SCHEMBL2556610 | (3-(2, 2-Dicyanovinyl)phenyl)boronicacid | 3-(2, 2-Dicyanovinyl)benzeneboronic acid | (3-(2, 2-Dicyanovinyl)phen

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC(=CC=C1)C=C(C#N)C#N)(O)O
• IUPAC Name: [3-(2,2-dicyanoethenyl)phenyl]boronic acid
• InChIKey: GVHSHLWYRSUUTN-UHFFFAOYSA-N
• INCHI: 1S/C10H7BN2O2/c12-6-9(7-13)4-8-2-1-3-10(5-8)11(14)15/h1-5,14-15H
• Isómeros SMILES: B(C1=CC(=CC=C1)C=C(C#N)C#N)(O)O
• Peso molecular: 198
• Reaxy-Rn: 33129181
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33129181&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Boronic acids Organic metalloid salts Nitriles Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Organic metalloid moeity - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: 197.990 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 198.06 Da
• Monoisotopic Mass: 198.06 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 329.000
• 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

XLogP3