3,4-Methylenedioxybenzylidene aniline - ≥95% , CAS No.27738-39-2

CAS: 27738-39-2 Cat. No.: M1360486 Peso molecular: 225.24

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1OC2=C(O1)C=C(C=C2)C=NC3=CC=CC=C3
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-phenylmethanimine
• InChIKey: OCPBTGFXVLONGM-UHFFFAOYSA-N
• INCHI: 1S/C14H11NO2/c1-2-4-12(5-3-1)15-9-11-6-7-13-14(8-11)17-10-16-13/h1-9H,10H2
• Peso molecular: 225.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Benzene and substituted derivatives Shiff bases Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Monocyclic benzene moiety - Benzenoid - Shiff base - Oxacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Acetal - Aldimine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Imine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 225.240 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 225.079 Da
• Monoisotopic Mass: 225.079 Da
• Topological Polar Surface Area: 30.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 273.000
• 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