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

CAS: 736991-00-7 Cat. No.: M708563 Formula: C₁₂H₁₅NO₂ Peso molecolare: 205.26 Numero EC: 191-637-4 PubChem CID: 3152522

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: CC1=C(C=CC(=C1)N2CCOCC2)C=O
• PubChem CID: 3152522
• Peso molecolare: 205.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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