4-Cyano-4-phenylcyclohexanone - ≥98% , CAS No.25115-74-6

CAS: 25115-74-6 Cat. No.: C132580 Fórmula: C₁₃H₁₃NO Peso molecular: 199.24 Beilstein Registry Number: 2645593 Número CE: 246-631-7

GRADE & PURITY ≥98%

Synonyms

SCHEMBL735798 | A817653 | AS-38196 | 4-cyano-4phenylcyclohexanone | 4-Cyano-4-phenylcyclohexanone | 4-cyano-4-phenyl-cyclohexanone | 4-oxo-1-phenyl-1-cyclohexanecarbonitrile | DTXSID80179804 | FT-0618293 | HMS1779L01 | 4-phenyl 4-cyanocyclohexanone | AKOS

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SCHEMBL735798 | A817653 | AS-38196 | 4-cyano-4phenylcyclohexanone | 4-Cyano-4-phenylcyclohexanone | 4-cyano-4-phenyl-cyclohexanone | 4-oxo-1-phenyl-1-cyclohexanecarbonitrile | DTXSID80179804 | FT-0618293 | HMS1779L01 | 4-phenyl 4-cyanocyclohexanone | AKOS

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

C1CC(CCC1=O)(C#N)C2=CC=CC=C2

IUPAC Name

4-oxo-1-phenylcyclohexane-1-carbonitrile

InChIKey

GKXOABVSZWCJJK-UHFFFAOYSA-N

INCHI

1S/C13H13NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5H,6-9H2

SMILES isoméricas

C1CC(CCC1=O)(C#N)C2=CC=CC=C2

Peso molecular

199.24

Beilstein

2645593

Reaxy-Rn

2645593

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2645593&ln=

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: Cyclic ketones Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Cyclic ketone - Ketone - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

• Ponto de fusão (°C): 119 °C
• Peso molecular: 199.250 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 199.1 Da
• Monoisotopic Mass: 199.1 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 283.000
• 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