4-(5-Fluoro-2-nitrophenyl)morpholine - ≥97% , CAS No.536977-34-1

CAS: 536977-34-1 Cat. No.: M691471 Peso molecular: 226.21 PubChem CID: 22280782

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: C1COCCN1C2=C(C=CC(=C2)F)[N+](=O)[O-]
• IUPAC Name: 4-(5-fluoro-2-nitrophenyl)morpholine
• InChIKey: WGIOZRONRHUWEM-UHFFFAOYSA-N
• INCHI: 1S/C10H11FN2O3/c11-8-1-2-9(13(14)15)10(7-8)12-3-5-16-6-4-12/h1-2,7H,3-6H2
• Isómeros SMILES: C1COCCN1C2=C(C=CC(=C2)F)[N+](=O)[O-]
• PubChem CID: 22280782
• Peso molecular: 226.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Fluorobenzenes Aryl fluorides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkyl ethers Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organic salts Organofluorides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Benzenoid - Organic nitro compound - C-nitro compound - Tertiary amine - Oxacycle - Azacycle - Dialkyl ether - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Amine - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 226.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 226.075 Da
• Monoisotopic Mass: 226.075 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 253.000
• 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