2-Methoxy-4-morpholin-4-yl-benzaldehyde - ≥98% , CAS No.404009-68-3

CAS: 404009-68-3 Cat. No.: M1064819 Peso molecular: 221.26 PubChem CID: 976800

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: COC1=C(C=CC(=C1)N2CCOCC2)C=O
• IUPAC Name: 2-methoxy-4-morpholin-4-ylbenzaldehyde
• InChIKey: VIQGJSGNDLYGNS-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO3/c1-15-12-8-11(3-2-10(12)9-14)13-4-6-16-7-5-13/h2-3,8-9H,4-7H2,1H3
• Isómeros SMILES: COC1=C(C=CC(=C1)N2CCOCC2)C=O
• PubChem CID: 976800
• Peso molecular: 221.26

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: Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Dialkylarylamines Benzoyl derivatives Benzaldehydes Anisoles Alkyl aryl ethers Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Benzaldehyde - Benzoyl - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Azacycle - Oxacycle - Ether - Dialkyl ether - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aldehyde - 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: 221.250 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 221.105 Da
• Monoisotopic Mass: 221.105 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 228.000
• 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