1H-Pyrrole-2,5-dione, 3,4-dichloro-1-(4-methylphenyl)- - ≥95% , CAS No.29244-55-1

CAS: 29244-55-1 Cat. No.: H1019445 Peso molecular: 256.079

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)N2C(=O)C(=C(C2=O)Cl)Cl
• IUPAC Name: 3,4-dichloro-1-(4-methylphenyl)pyrrole-2,5-dione
• InChIKey: BMIYQLIZIPDXAS-UHFFFAOYSA-N
• INCHI: 1S/C11H7Cl2NO2/c1-6-2-4-7(5-3-6)14-10(15)8(12)9(13)11(14)16/h2-5H,1H3
• Peso molecular: 256.079

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolines
      • Subclass Phenylpyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolines
• Subclass: Phenylpyrrolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolines
• Alternative Parents: Nitrogen mustard compounds Toluenes Maleimides N-substituted carboxylic acid imides Vinylogous halides Pyrroles Dicarboximides Vinyl chlorides Chloroalkenes Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrroline - Nitrogen mustard - Toluene - Maleimide - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide - Vinylogous halide - Dicarboximide - Pyrrole - Azacycle - Chloroalkene - Carboxylic acid derivative - Haloalkene - Vinyl chloride - Vinyl halide - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or 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: 256.079 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 254.985 Da
• Monoisotopic Mass: 254.985 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 346.000
• 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