1-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2,5-dione - ≥95% , CAS No.68255-58-3

CAS: 68255-58-3 Cat. No.: T1071908 Molecular Weight: 257.17 PubChem CID: 676826

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N2C(=O)C=CC2=O)OC(F)(F)F
• IUPAC Name: 1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
• InChIKey: QNYNUXQOTWCDOQ-UHFFFAOYSA-N
• INCHI: 1S/C11H6F3NO3/c12-11(13,14)18-8-3-1-7(2-4-8)15-9(16)5-6-10(15)17/h1-6H
• Isomeric SMILES: C1=CC(=CC=C1N2C(=O)C=CC2=O)OC(F)(F)F
• PubChem CID: 676826
• Molecular Weight: 257.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Phenylpyrrolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolines
• Alternative Parents: Phenoxy compounds Phenol ethers Maleimides N-substituted carboxylic acid imides Pyrroles Dicarboximides Trihalomethanes Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrroline - Phenoxy compound - Phenol ether - Maleimide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Dicarboximide - Pyrrole - Trihalomethane - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organic oxide - Carbonyl group - Organic nitrogen compound - Halomethane - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 76-77°
• Molecular Weight: 257.160 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 257.03 Da
• Monoisotopic Mass: 257.03 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 365.000
• 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