2,6-Difluorobenzonitrile - ≥98% , CAS No.1897-52-5

CAS: 1897-52-5 Cat. No.: D110180 Peso molecular: 139.1 Beilstein Registry Number: 2045292 Número EC: 217-589-7

GRADE & PURITY ≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Descripción general

2,6-Difluorobenzonitrile was used in the synthesis of: · poly(cyanoaryl ethers) via silyl-method · 2-dimethylamino-6-fluorobenzamide · phenolphthalein-modified polyarylene ether nitrile copolymers

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504754848
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754848
• Sonrisas canónicas: C1=CC(=C(C(=C1)F)C#N)F
• IUPAC Name: 2,6-difluorobenzonitrile
• InChIKey: BNBRIFIJRKJGEI-UHFFFAOYSA-N
• INCHI: 1S/C7H3F2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
• Isómeros SMILES: C1=CC(=C(C(=C1)F)C#N)F
• WGK Alemania: 3
• Peso molecular: 139.1
• Beilstein: 2045292
• Reaxy-Rn: 2045292
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045292&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 Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - 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

• Solubilidad: Insoluble in water
• Sensibilidad: air sensitive
• Índice de refracción: 1.4875
• Punto de inflamación (°F): 176 °F
• Punto de inflamación (°C): 80 °C
• Punto de ebullición (°C): 197-198 °C
• Punto de fusión (°C): 25-28°C
• Peso molecular: 139.100 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 139.023 Da
• Monoisotopic Mass: 139.023 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 150.000
• 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

Referencias

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4. Ao Nan Lai, Peng Cheng Hu, Rong Yu Zhu, Qi Yin, Shu Feng Zhou.  (2020)  Comb-shaped cardo poly(arylene ether nitrile sulfone) anion exchange membranes: significant impact of nitrile group content on morphology and properties.  RSC Advances,  10  (26): (15375-15382).  [PMID:35495478] [10.1039/D0RA01798A]

5. Ao Nan Lai, Peng Cheng Hu, Jing Wei Zheng, Shu Feng Zhou, Lei Zhang.  (2019)  Fluorene-containing poly(arylene ether sulfone nitrile)s multiblock copolymers as anion exchange membranes.  INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,      [PMID:] [10.1016/j.ijhydene.2019.07.134]

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