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

CAS: 2201-23-2 Cat. No.: P160683 Formule: C₁₃H₁₅N Poids moléculaire: 185.27 Numéro CE: 218-608-1 PubChem CID: 75148

QUALITÉ & PURETÉ ≥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

Spécifications

Synonymes

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

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

Pubchem Sid

504754916

Pubchem Sid Url

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

Sourires canoniques

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

Isomères SMILES

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

PubChem CID

75148

Poids moléculaire

185.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.53
• Point d'éclair (°C): 121 °C
• Point d'ébullition (°C): 141°C/7mmHg(lit.)
• Poids moléculaire: 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