1,3-Diphenylpropanetrione - ≥95% , CAS No.643-75-4

CAS: 643-75-4 Cat. No.: D1509120 Molecular Weight: 238.24

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)C(=O)C(=O)C2=CC=CC=C2
• IUPAC Name: 1,3-diphenylpropane-1,2,3-trione
• InChIKey: RXVBJUZEFSAYPW-UHFFFAOYSA-N
• INCHI: 1S/C15H10O3/c16-13(11-7-3-1-4-8-11)15(18)14(17)12-9-5-2-6-10-12/h1-10H
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)C(=O)C(=O)C2=CC=CC=C2
• Molecular Weight: 238.24
• Reaxy-Rn: 2049881
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2049881&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Butyrophenones Benzoyl derivatives Aryl ketones Alpha-diketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Butyrophenone - Aryl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Alpha-diketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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

• Sensitivity: Moisture Sensitive
• Melt Point(°C): 71 °C
• Molecular Weight: 238.240 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 238.063 Da
• Monoisotopic Mass: 238.063 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 302.000
• 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