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

CAS: 25115-74-6 Cat. No.: C132580 Formula: C₁₃H₁₃NO Peso molecolare: 199.24 Beilstein Registry Number: 2645593 Numero EC: 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

Sinonimi

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

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

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

Isomeri SMILES

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

Peso molecolare

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
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 119 °C
• Peso molecolare: 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