5-Fluoro-2-morpholinobenzoic acid - ≥98% , CAS No.1096880-75-9

CAS: 1096880-75-9 Cat. No.: F1360273 Peso molecular: 225.21 PubChem CID: 43312944

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1C2=C(C=C(C=C2)F)C(=O)O
• IUPAC Name: 5-fluoro-2-morpholin-4-ylbenzoic acid
• InChIKey: WNAOSSZZNGQFBY-UHFFFAOYSA-N
• INCHI: 1S/C11H12FNO3/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15)
• Isómeros SMILES: C1COCCN1C2=C(C=C(C=C2)F)C(=O)O
• PubChem CID: 43312944
• Peso molecular: 225.21

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: 3-halobenzoic acids Aminobenzoic acids Halobenzoic acids Benzoic acids Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous amides Amino acids Oxacyclic compounds Dialkyl ethers Azacyclic compounds Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Aminobenzoic acid - Aminobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Aniline or substituted anilines - Dialkylarylamine - Benzoyl - Halobenzene - Fluorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Benzenoid - Vinylogous amide - Amino acid or derivatives - Amino acid - Tertiary amine - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organohalogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - 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: 225.220 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 225.08 Da
• Monoisotopic Mass: 225.08 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 16
• 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