4′-Pentyl-4-biphenylcarbonitrile（5CB） - ≥98% , CAS No.40817-08-1

CAS: 40817-08-1 Cat. No.: P115530 Peso molecular: 249.35 Número EC: 255-093-2

GRADE & PURITY ≥98%

Synonyms

4'-Pentyl-4-biphenylcarbonitrile | 4'-Amyl-4-biphenylcarbonitrile | 4-Amyl-4'-cyanobiphenyl

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Descripción general

4′-Pentyl-4-biphenylcarbonitrile (5CB) is a nematic liquid crystal. 5CB undergoes phase transition from crystalline to nematic then to isotropic state at 18oC and 35oC respectively. It may be produced by modifying biphenyl.2

application：

4-Cyano-4'-n-pentylbiphenyl is used in the preparation of 4'-pentylbiphenyl-4-carboxylic acid by acidic hydrolysis using sulfuric acid as a reagent.

product description：

4′-Pentyl-4-biphenylcarbonitrile (5CB) is a nematic liquid crystal. 5CB undergoes phase transition from crystalline to nematic then to isotropic state at 18oC and 35oC respectively. It may be produced by modifying biphenyl.

Specifications

Sinónimos

4'-Pentyl-4-biphenylcarbonitrile | 4'-Amyl-4-biphenylcarbonitrile | 4-Amyl-4'-cyanobiphenyl

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated, Cool

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488186701
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186701
• Sonrisas canónicas: CCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
• IUPAC Name: 4-(4-pentylphenyl)benzonitrile
• InChIKey: HHPCNRKYVYWYAU-UHFFFAOYSA-N
• INCHI: 1S/C18H19N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h6-13H,2-5H2,1H3
• Isómeros SMILES: CCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
• WGK Alemania: 3
• Peso molecular: 249.35
• Reaxy-Rn: 1912816
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1912816&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenylcarbonitriles
• Alternative Parents: Benzonitriles Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.
• 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: Miscible with Acetone, chloroform, toluene, acetonitrile, methylene chloride. Immiscible with water.
• Sensibilidad: Moisture sensitive
• Índice de refracción: 1.532
• Punto de inflamación (°F): >230℉
• Punto de inflamación (°C): >110℃
• Punto de ebullición (°C): 140-150 °C/0.5 mmHg
• Punto de fusión (°C): 22-23°C
• Peso molecular: 249.300 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 249.152 Da
• Monoisotopic Mass: 249.152 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 284.000
• 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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