4-Oxo-1-(m-tolyl)cyclohexanecarbonitrile - ≥95% , CAS No.73312-15-9

CAS: 73312-15-9 Cat. No.: O1046503 Formule: C₁₄H₁₅NO Poids moléculaire: 213.270

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CC1=CC(=CC=C1)C2(CCC(=O)CC2)C#N

IUPAC Name

1-(3-methylphenyl)-4-oxocyclohexane-1-carbonitrile

InChIKey

RDCYDXANZMCSCF-UHFFFAOYSA-N

INCHI

1S/C14H15NO/c1-11-3-2-4-12(9-11)14(10-15)7-5-13(16)6-8-14/h2-4,9H,5-8H2,1H3

Poids moléculaire

213.270

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Cyclic ketones Nitriles Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Cyclic ketone - Ketone - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• 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

• Poids moléculaire: 213.270 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 213.115 Da
• Monoisotopic Mass: 213.115 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 315.000
• 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