3-(Piperidin-4-yl)benzonitrile - ≥97% , CAS No.370864-72-5

CAS: 370864-72-5 Cat. No.: B730048 Summenformel: C₁₂H₁₄N₂ Molekulargewicht: 186.26 EG-Nummer: 676-150-1

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1CNCCC1C2=CC=CC(=C2)C#N
• IUPAC Name: 3-piperidin-4-ylbenzonitrile
• InChIKey: CSINBIMKXOMGDE-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2/c13-9-10-2-1-3-12(8-10)11-4-6-14-7-5-11/h1-3,8,11,14H,4-7H2
• Isomere SMILES: C1CNCCC1C2=CC=CC(=C2)C#N
• Alternative CAS-Nummer: 782493-49-6
• Molekulargewicht: 186.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Benzonitriles Aralkylamines Nitriles Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Benzonitrile - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Secondary aliphatic amine - Carbonitrile - Nitrile - Secondary amine - Azacycle - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Amine - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 186.250 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 186.116 Da
• Monoisotopic Mass: 186.116 Da
• Topological Polar Surface Area: 35.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 222.000
• 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