1-Phenyl-pyrazolidine-3，5-dione - ≥95% , CAS No.19933-22-3

CAS: 19933-22-3 Cat. No.: P696993 Peso molecular: 176.175 Número EC: 824-492-9 PubChem CID: 268117

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: C1C(=O)NN(C1=O)C2=CC=CC=C2
• IUPAC Name: 1-phenylpyrazolidine-3,5-dione
• InChIKey: JHRGJMLMFWJXOG-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O2/c12-8-6-9(13)11(10-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12)
• Isómeros SMILES: C1C(=O)NN(C1=O)C2=CC=CC=C2
• PubChem CID: 268117
• Peso molecular: 176.175

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Pyrazolidinones 1,3-dicarbonyl compounds Carboxylic acid hydrazides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Pyrazolidinone - 1,3-dicarbonyl compound - Pyrazolidine - Carboxylic acid hydrazide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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): 194-196°C
• Peso molecular: 176.170 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 176.059 Da
• Monoisotopic Mass: 176.059 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 234.000
• 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