2-(Benzo[d]oxazol-2-yl)acetonitrile - ≥96% , CAS No.15344-56-6

CAS: 15344-56-6 Cat. No.: A699216 Peso molecular: 158.16 Número EC: 821-346-6 PubChem CID: 843325

GRADE & PURITY ≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

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

• Sonrisas canónicas: C1=CC=C2C(=C1)N=C(O2)CC#N
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)acetonitrile
• InChIKey: NGUJPJCKRWSDCS-UHFFFAOYSA-N
• INCHI: 1S/C9H6N2O/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
• Isómeros SMILES: C1=CC=C2C(=C1)N=C(O2)CC#N
• CAS alternativo: 15344-56-6
• PubChem CID: 843325
• Peso molecular: 158.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Benzenoids Oxazoles Heteroaromatic compounds Oxacyclic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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

• Peso molecular: 158.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 158.048 Da
• Monoisotopic Mass: 158.048 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 208.000
• 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