1,5-Dihydro-pyrrol-2-one（(mixture of isomers)） - ≥90%, mixture of isomers , CAS No.4031-15-6

CAS: 4031-15-6 Cat. No.: D344952 Peso molecular: 83.09 Número EC: 889-269-0

GRADE & PURITY ≥90%, mixture of isomers

Synonyms

2H-pyrrol-2-one, 1,5-dihydro- | 3-pyrroline-2-one | MFCD06658513 | BB 0260210 | 1H-PYRROL-2(5H)-ONE | 1,2-dihydropyrrol-5-one | AC1277 | InChI=1/C4H5NO/c6-4-2-1-3-5-4/h1-2H,3H2,(H,5,6 | 2,5-dihydro-1H-pyrrol-2-one | AKOS006293626 | A22408 | SY032773 | EN3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Product Application：

3-Pyrrolin-2-one is an oxo analogue and oxidation product of pyrrole.

Specifications

Sinónimos

2H-pyrrol-2-one, 1, 5-dihydro- | 3-pyrroline-2-one | MFCD06658513 | BB 0260210 | 1H-PYRROL-2(5H)-ONE | 1, 2-dihydropyrrol-5-one | AC1277 | InChI=1/C4H5NO/c6-4-2-1-3-5-4/h1-2H, 3H2, (H, 5, 6 | 2, 5-dihydro-1H-pyrrol-2-one | AKOS006293626 | A22408 | SY032773 | EN3

Especificaciones y pureza

≥90%, mixture of isomers

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥90%

Nombres e identificadores

• Pubchem Sid: 504759645
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759645
• Sonrisas canónicas: C1C=CC(=O)N1
• IUPAC Name: 1,2-dihydropyrrol-5-one
• InChIKey: CDCHBOQVXIGZHA-UHFFFAOYSA-N
• INCHI: 1S/C4H5NO/c6-4-2-1-3-5-4/h1-2H,3H2,(H,5,6)
• Isómeros SMILES: C1C=CC(=O)N1
• Número ONU: 2733
• Grupo de embalaje: II
• Peso molecular: 83.09
• Reaxy-Rn: 105225
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=105225&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolines
• Alternative Parents: Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrroline - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolines. These are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four 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

• Solubilidad: Chloroform, Methanol
• Índice de refracción: n20D1.49 (Predicted)
• Punto de ebullición (°C): 292.20° C at 760 mmHg (Predicted)
• Peso molecular: 83.090 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 83.0371 Da
• Monoisotopic Mass: 83.0371 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 95.700
• 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