2-[4-(Trifluoromethyl)phenyl]morpholine oxalate - ≥95% , CAS No.1198416-91-9

CAS: 1198416-91-9 Cat. No.: T1329707 PubChem CID: 17749811

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC(CN1)C2=CC=C(C=C2)C(F)(F)F.C(=O)(C(=O)O)O
• IUPAC Name: oxalic acid;2-[4-(trifluoromethyl)phenyl]morpholine
• InChIKey: MTKHXBQYMNLAEX-UHFFFAOYSA-N
• INCHI: 1S/C11H12F3NO.C2H2O4/c12-11(13,14)9-3-1-8(2-4-9)10-7-15-5-6-16-10;3-1(4)2(5)6/h1-4,10,15H,5-7H2;(H,3,4)(H,5,6)
• Isomeric SMILES: C1COC(CN1)C2=CC=C(C=C2)C(F)(F)F.C(=O)(C(=O)O)O
• PubChem CID: 17749811

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Trifluoromethylbenzenes Aralkylamines Dicarboxylic acids and derivatives Oxacyclic compounds Dialkylamines Dialkyl ethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Phenylmorpholine - Trifluoromethylbenzene - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Ether - Secondary amine - Azacycle - Oxacycle - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Alkyl fluoride - Alkyl halide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 321.250 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 321.082 Da
• Monoisotopic Mass: 321.082 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 295.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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