3-(5-Chloro-2-Phenoxyphenyl)-1-Methylpyrrolidine-2，4-Dione - ≥98% , CAS No.1162120-35-5

CAS: 1162120-35-5 Cat. No.: M734254 Molecular Weight: 315.75 EC Number: 639-772-4 PubChem CID: 57826927

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1CC(=O)C(C1=O)C2=C(C=CC(=C2)Cl)OC3=CC=CC=C3
• IUPAC Name: 3-(5-chloro-2-phenoxyphenyl)-1-methylpyrrolidine-2,4-dione
• InChIKey: LAXTYFZLKJOGDP-UHFFFAOYSA-N
• INCHI: 1S/C17H14ClNO3/c1-19-10-14(20)16(17(19)21)13-9-11(18)7-8-15(13)22-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3
• Isomeric SMILES: CN1CC(=O)C(C1=O)C2=C(C=CC(=C2)Cl)OC3=CC=CC=C3
• PubChem CID: 57826927
• Molecular Weight: 315.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenylpyrrolidines Diarylethers Phenoxy compounds Phenol ethers Chlorobenzenes 1,3-dicarbonyl compounds Pyrrolidine-3-ones Pyrrolidine-2-ones Aryl chlorides N-alkylpyrrolidines Tertiary carboxylic acid amides Pyrroles Tertiary amines Amino acids and derivatives Cyclic ketones Lactams Azacyclic compounds Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - 3-phenylpyrrolidine - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - N-alkylpyrrolidine - 1,3-dicarbonyl compound - 3-pyrrolidone - 2-pyrrolidone - Pyrrolidone - Tertiary carboxylic acid amide - Pyrrole - Pyrrolidine - Carboxamide group - Ketone - Lactam - Cyclic ketone - Amino acid or derivatives - Tertiary amine - Organoheterocyclic compound - Ether - Azacycle - Carboxylic acid derivative - Organohalogen compound - Organic oxygen compound - Amine - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

Chemical and Physical Properties

• Molecular Weight: 315.700 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 315.066 Da
• Monoisotopic Mass: 315.066 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 436.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1