3-Fluoro-2-morpholinobenzaldehyde - ≥98% , CAS No.736991-35-8

CAS: 736991-35-8 Cat. No.: F1039745 Peso molecular: 209.22 PubChem CID: 26188751

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1C2=C(C=CC=C2F)C=O
• IUPAC Name: 3-fluoro-2-morpholin-4-ylbenzaldehyde
• InChIKey: PHFOFAFGLSWNPJ-UHFFFAOYSA-N
• INCHI: 1S/C11H12FNO2/c12-10-3-1-2-9(8-14)11(10)13-4-6-15-7-5-13/h1-3,8H,4-7H2
• Isómeros SMILES: C1COCCN1C2=C(C=CC=C2F)C=O
• PubChem CID: 26188751
• Peso molecular: 209.22

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: Dialkylarylamines Benzoyl derivatives Benzaldehydes Aniline and substituted anilines Fluorobenzenes Aryl fluorides Vinylogous amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Benzaldehyde - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aryl-aldehyde - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Tertiary amine - Ether - Dialkyl ether - Azacycle - Oxacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organooxygen compound - 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: 209.220 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 209.085 Da
• Monoisotopic Mass: 209.085 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 219.000
• 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