2-Oxocyclohexanecarbonitrile - ≥96% , CAS No.4513-77-3

CAS: 4513-77-3 Cat. No.: O589158 Peso molecular: 123.16 Número EC: 674-351-9

GRADE & PURITY ≥96%

Synonyms

MFCD00154839 | PS-5999 | Z1137167009 | a-Cyanocyclohexanone | RWMVCOUKVCLWIC-UHFFFAOYSA-N | EN300-70694 | 2-oxo-cyclohexane-1-carbonitrile | 2-oxocyclohexane-1-carbonitrile | FT-0635339 | W17330 | NSC2841 | NSC-2841 | alpha-Cyanocyclohexanone | Cyclohexan

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

MFCD00154839 | PS-5999 | Z1137167009 | a-Cyanocyclohexanone | RWMVCOUKVCLWIC-UHFFFAOYSA-N | EN300-70694 | 2-oxo-cyclohexane-1-carbonitrile | 2-oxocyclohexane-1-carbonitrile | FT-0635339 | W17330 | NSC2841 | NSC-2841 | alpha-Cyanocyclohexanone | Cyclohexan

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

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

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 504757888
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757888
• Sonrisas canónicas: C1CCC(=O)C(C1)C#N
• IUPAC Name: 2-oxocyclohexane-1-carbonitrile
• InChIKey: RWMVCOUKVCLWIC-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h6H,1-4H2
• Isómeros SMILES: C1CCC(=O)C(C1)C#N
• CAS alternativo: 4513-77-3
• Número NSC: 2841
• Peso molecular: 123.16
• Reaxy-Rn: 2207173
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2207173&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
• 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

• Punto de ebullición (°C): 150/20mm
• Peso molecular: 123.150 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 123.068 Da
• Monoisotopic Mass: 123.068 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 165.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1