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

CAS: 957034-31-0 Cat. No.: D188684 Molecular Weight: 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

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

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: B(C1=CC(=CC=C1)C=C(C#N)C#N)(O)O
• Molecular Weight: 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
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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

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