3-(Dimethylamino)-2-(4-methylphenyl)acrylaldehyde , CAS No.53868-38-5

CAS: 53868-38-5 Cat. No.: D1286829 Peso molecular: 189.26 PubChem CID: 2763364

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)C(=CN(C)C)C=O
• IUPAC Name: (Z)-3-(dimethylamino)-2-(4-methylphenyl)prop-2-enal
• InChIKey: HCAFJKINDHGUDS-XYOKQWHBSA-N
• INCHI: 1S/C12H15NO/c1-10-4-6-11(7-5-10)12(9-14)8-13(2)3/h4-9H,1-3H3/b12-8+
• Isómeros SMILES: CC1=CC=C(C=C1)/C(=C/N(C)C)/C=O
• PubChem CID: 2763364
• Peso molecular: 189.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylacetaldehydes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylacetaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetaldehydes
• Alternative Parents: Styrenes Toluenes Vinylogous amides Enals Trialkylamines Enamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetaldehyde - Styrene - Toluene - Alpha,beta-unsaturated aldehyde - Enal - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Enamine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
• 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

• Punto de fusión (°C): 133-135°
• Peso molecular: 189.250 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 189.115 Da
• Monoisotopic Mass: 189.115 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 212.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1