3，4-DIHYDRO-2H-1，4-BENZOXAZINE-2-CARBONITRILE - ≥97% , CAS No.86267-86-9

CAS: 86267-86-9 Cat. No.: D701272 Peso molecular: 160.18 PubChem CID: 2795504

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1C(OC2=CC=CC=C2N1)C#N
• IUPAC Name: 3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile
• InChIKey: YSTANLOUKDVPGJ-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,11H,6H2
• Isómeros SMILES: C1C(OC2=CC=CC=C2N1)C#N
• PubChem CID: 2795504
• Peso molecular: 160.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzomorpholines Secondary alkylarylamines Alkyl aryl ethers Benzenoids Oxacyclic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Oxazinane - Benzenoid - Ether - Carbonitrile - Nitrile - Oxacycle - Secondary amine - Azacycle - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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: 160.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 160.064 Da
• Monoisotopic Mass: 160.064 Da
• Topological Polar Surface Area: 45.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 208.000
• 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