5-Fluoro-1H-benzo[d][1,3]oxazine-2,4-dione - ≥95% , CAS No.78755-94-9

CAS: 78755-94-9 Cat. No.: F701151 Peso molecular: 181.12 Número EC: 687-908-6 PubChem CID: 2783057

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥95%

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

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C(=C1)F)C(=O)OC(=O)N2
• IUPAC Name: 5-fluoro-1H-3,1-benzoxazine-2,4-dione
• InChIKey: VAAIGNBVENPUEI-UHFFFAOYSA-N
• INCHI: 1S/C8H4FNO3/c9-4-2-1-3-5-6(4)7(11)13-8(12)10-5/h1-3H,(H,10,12)
• Isómeros SMILES: C1=CC2=C(C(=C1)F)C(=O)OC(=O)N2
• PubChem CID: 2783057
• Peso molecular: 181.12

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: Benzenoids Aryl fluorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Aryl fluoride - Aryl halide - Benzenoid - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Lactone - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen 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

• Punto de fusión (°C): 230
• Peso molecular: 181.120 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 181.018 Da
• Monoisotopic Mass: 181.018 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 256.000
• 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