3,4-Dichloro-1-(pentafluorophenyl)-1H-pyrrole-2,5-dione - ≥95% , CAS No.186958-58-7

CAS: 186958-58-7 Cat. No.: D1060548 Peso molecular: 332.02 Número EC: 681-625-1 PubChem CID: 360352

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: C1(=C(C(=C(C(=C1F)F)F)F)F)N2C(=O)C(=C(C2=O)Cl)Cl
• IUPAC Name: 3,4-dichloro-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-2,5-dione
• InChIKey: QQUWZXNLBVBCLD-UHFFFAOYSA-N
• INCHI: 1S/C10Cl2F5NO2/c11-1-2(12)10(20)18(9(1)19)8-6(16)4(14)3(13)5(15)7(8)17
• Isómeros SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)N2C(=O)C(=C(C2=O)Cl)Cl
• PubChem CID: 360352
• Peso molecular: 332.02

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 Fluorobenzenes Maleimides Aryl fluorides N-substituted carboxylic acid imides Vinylogous halides Dicarboximides Pyrroles Vinyl chlorides Azacyclic compounds Chloroalkenes Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives Organofluorides Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrroline - Nitrogen mustard - Fluorobenzene - Halobenzene - Maleimide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Dicarboximide - Vinylogous halide - Pyrrole - Carboxylic acid derivative - Azacycle - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - 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

• Punto de fusión (°C): 148-151°
• Peso molecular: 332.010 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 330.923 Da
• Monoisotopic Mass: 330.923 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 462.000
• 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