2,4-Difluoro-3-cyanophenylboronic acid(contains varying amounts of Anhydride) - ≥95% , CAS No.871940-31-7

CAS: 871940-31-7 Cat. No.: D187400 Peso molecular: 182.9 Número EC: 834-074-8

GRADE & PURITY ≥95%

Synonyms

Boronic acid, (3-cyano-2,4-difluorophenyl)- | SCHEMBL3038859 | 3-Cyano-2,4-difluorobenzeneboronic Acid | C3226 | DS-14961 | SY032248 | 2,4-Difluoro-3-cyanophenylboronic acid | (3-Cyano-2,4-difluorophenyl)boronic acid | FT-0678844 | 3-Cyano-2,4-difluorophe

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Boronic acid, (3-cyano-2, 4-difluorophenyl)- | SCHEMBL3038859 | 3-Cyano-2, 4-difluorobenzeneboronic Acid | C3226 | DS-14961 | SY032248 | 2, 4-Difluoro-3-cyanophenylboronic acid | (3-Cyano-2, 4-difluorophenyl)boronic acid | FT-0678844 | 3-Cyano-2, 4-difluorophe

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504770371
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770371
• Sonrisas canónicas: B(C1=C(C(=C(C=C1)F)C#N)F)(O)O
• IUPAC Name: (3-cyano-2,4-difluorophenyl)boronic acid
• InChIKey: VQEKFJVJHSVFTM-UHFFFAOYSA-N
• INCHI: 1S/C7H4BF2NO2/c9-6-2-1-5(8(12)13)7(10)4(6)3-11/h1-2,12-13H
• Isómeros SMILES: B(C1=C(C(=C(C=C1)F)C#N)F)(O)O
• Peso molecular: 182.9
• Reaxy-Rn: 21613150
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21613150&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: Fluorobenzenes Aryl fluorides Boronic acids Organic metalloid salts Nitriles Organometalloid compounds Organofluorides Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid derivative - Boronic acid - Organic metalloid salt - Carbonitrile - Nitrile - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organohalogen compound - Organic metalloid moeity - Aromatic homomonocyclic 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

• Punto de fusión (°C): 134 °C
• Peso molecular: 182.920 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 183.03 Da
• Monoisotopic Mass: 183.03 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 230.000
• 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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