4-(E-2-Nitrovinyl)phenylboronic acid - ≥97% , CAS No.216394-04-6

CAS: 216394-04-6 Cat. No.: E182821 Fórmula: C8H8BNO4 Peso molecular: 193 Número CE: 681-914-2

GRADE & PURITY ≥97%

Synonyms

DTXSID70420751 | A815561 | 4-[(E)-2-Nitrovinyl]benzeneboronic acid | TRANS-4-(BETA-NITROVINYL)BENZENEBORONIC ACID | (E)-4-(2-nitrovinyl)phenylboronic acid | (E)-(4-(2-Nitrovinyl)phenyl)boronic acid | 4-(2-Nitrovinyl)phenylboronicAcid | {4-[(1E)-2-nitroeth

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID70420751 | A815561 | 4-[(E)-2-Nitrovinyl]benzeneboronic acid | TRANS-4-(BETA-NITROVINYL)BENZENEBORONIC ACID | (E)-4-(2-nitrovinyl)phenylboronic acid | (E)-(4-(2-Nitrovinyl)phenyl)boronic acid | 4-(2-Nitrovinyl)phenylboronicAcid | {4-[(1E)-2-nitroeth

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: B(C1=CC=C(C=C1)C=C[N+](=O)[O-])(O)O
• IUPAC Name: [4-[(E)-2-nitroethenyl]phenyl]boronic acid
• InChIKey: GMEGTAODWQPCOD-AATRIKPKSA-N
• INCHI: 1S/C8H8BNO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6,11-12H/b6-5+
• SMILES isoméricas: B(C1=CC=C(C=C1)/C=C/[N+](=O)[O-])(O)O
• WGK Alemanha: 1
• Peso molecular: 193
• Reaxy-Rn: 50947195
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=50947195&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: C-nitro compounds Boronic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Boronic acid derivative - Boronic acid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic metalloid salt - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic salt - Organic metalloid moeity - Organic cation - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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

Propriedades químicas e físicas

• Peso molecular: 192.970 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 193.055 Da
• Monoisotopic Mass: 193.055 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 218.000
• 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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