1-Phenylcyclohexanecarbonitrile - ≥97% , CAS No.2201-23-2

CAS: 2201-23-2 Cat. No.: P160683 Fórmula: C₁₃H₁₅N Peso molecular: 185.27 Número EC: 218-608-1 PubChem CID: 75148

CALIDAD & PUREZA ≥97%

Synonyms

NSC 106872 | UNII-A7PJG8E4XS | DTXSID70176448 | 1-Phenylcyclohexanecarbonitrile | 1-phenyl-cyclohexanecarbonitrile | AUXIEQKHXAYAHG-UHFFFAOYSA-N | FT-0607660 | SCHEMBL181145 | Cyclohexanecarbonitrile, 1-phenyl- | DS-18285 | cyanophenylcyclohexane | 1-Phen

Storage

Store at 2-8°C

Shipped In

Wet ice

Especificaciones

Sinónimos

NSC 106872 | UNII-A7PJG8E4XS | DTXSID70176448 | 1-Phenylcyclohexanecarbonitrile | 1-phenyl-cyclohexanecarbonitrile | AUXIEQKHXAYAHG-UHFFFAOYSA-N | FT-0607660 | SCHEMBL181145 | Cyclohexanecarbonitrile, 1-phenyl- | DS-18285 | cyanophenylcyclohexane | 1-Phen

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

504754916

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754916

Sonrisas canónicas

C1CCC(CC1)(C#N)C2=CC=CC=C2

IUPAC Name

1-phenylcyclohexane-1-carbonitrile

InChIKey

AUXIEQKHXAYAHG-UHFFFAOYSA-N

INCHI

1S/C13H15N/c14-11-13(9-5-2-6-10-13)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2

Isómeros SMILES

C1CCC(CC1)(C#N)C2=CC=CC=C2

PubChem CID

75148

Peso molecular

185.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - 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 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

Propiedades químicas y físicas

• Índice de refracción: 1.53
• Punto de inflamación (°C): 121 °C
• Punto de ebullición (°C): 141°C/7mmHg(lit.)
• Peso molecular: 185.260 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 185.12 Da
• Monoisotopic Mass: 185.12 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 223.000
• 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