2-Methyl-4-morpholinobenzaldehyde - ≥98% , CAS No.736991-00-7

CAS: 736991-00-7 Cat. No.: M708563 Summenformel: C₁₂H₁₅NO₂ Molekulargewicht: 205.26 EG-Nummer: 191-637-4 PubChem CID: 3152522

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CC1=C(C=CC(=C1)N2CCOCC2)C=O
• IUPAC Name: 2-methyl-4-morpholin-4-ylbenzaldehyde
• InChIKey: OROMOWYDPKSFCT-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO2/c1-10-8-12(3-2-11(10)9-14)13-4-6-15-7-5-13/h2-3,8-9H,4-7H2,1H3
• Isomere SMILES: CC1=C(C=CC(=C1)N2CCOCC2)C=O
• PubChem CID: 3152522
• Molekulargewicht: 205.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Dialkylarylamines Benzoyl derivatives Benzaldehydes Aniline and substituted anilines Aminotoluenes Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Benzaldehyde - Benzoyl - Tertiary aliphatic/aromatic amine - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Toluene - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Oxacycle - Ether - Dialkyl ether - Azacycle - Aldehyde - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 205.250 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 205.11 Da
• Monoisotopic Mass: 205.11 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 214.000
• 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