4-(Azidomethyl)benzonitrile - ~0.5 M , CAS No.84466-87-5

CAS: 84466-87-5 Cat. No.: A1016517 Peso molecular: 158.16 PubChem CID: 11073691

GRADE & PURITY ~0.5 M

Storage

Room temperature

Specifications

Especificaciones y pureza

~0.5 M

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1CN=[N+]=[N-])C#N
• IUPAC Name: 4-(azidomethyl)benzonitrile
• InChIKey: GWVIVHINAVAKKV-UHFFFAOYSA-N
• INCHI: 1S/C8H6N4/c9-5-7-1-3-8(4-2-7)6-11-12-10/h1-4H,6H2
• Isómeros SMILES: C1=CC(=CC=C1CN=[N+]=[N-])C#N
• WGK Alemania: 3
• PubChem CID: 11073691
• Peso molecular: 158.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Azo imides Azo compounds Nitriles Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Azo imide - Azo compound - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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 inflamación (°F): -22 °F
• Punto de inflamación (°C): -30 °C
• Peso molecular: 158.160 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 158.059 Da
• Monoisotopic Mass: 158.059 Da
• Topological Polar Surface Area: 38.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 225.000
• 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