6-chloro-7-nitro-3,4-dihydro-2H-1,4-benzoxazine , CAS No.1198475-26-1

CAS: 1198475-26-1 Cat. No.: C1330110 Peso molecular: 214.61 PubChem CID: 45588433

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1COC2=CC(=C(C=C2N1)Cl)[N+](=O)[O-]
• IUPAC Name: 6-chloro-7-nitro-3,4-dihydro-2H-1,4-benzoxazine
• InChIKey: PHOQKCIJSNYPRZ-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClN2O3/c9-5-3-6-8(14-2-1-10-6)4-7(5)11(12)13/h3-4,10H,1-2H2
• Isómeros SMILES: C1COC2=CC(=C(C=C2N1)Cl)[N+](=O)[O-]
• PubChem CID: 45588433
• Peso molecular: 214.61

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 Nitroaromatic compounds Secondary alkylarylamines Alkyl aryl ethers Benzenoids Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organochlorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - Nitroaromatic compound - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Oxazinane - Benzenoid - C-nitro compound - Organic nitro compound - Oxacycle - Ether - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organochloride - Organic oxygen compound - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organic nitrogen compound - Amine - 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: 214.600 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 214.015 Da
• Monoisotopic Mass: 214.015 Da
• Topological Polar Surface Area: 67.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 233.000
• 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