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

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

GRAU & 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

Especificações

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

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

504754916

Pubchem Sid Url

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

Sorrisos canónicos

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

SMILES isoméricas

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

PubChem CID

75148

Peso molecular

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
• Descrição: 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

Propriedades químicas e físicas

• Índice de refração: 1.53
• Ponto de inflamação (°C): 121 °C
• Ponto de ebulição (°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