4′-(Phenylethynyl)acetophenone - Reagent Grade, ≥95% , CAS No.1942-31-0

CAS: 1942-31-0 Cat. No.: P478788 Formula: C₁₆H₁₂O Molecular Weight: 220.27 EC Number: 109-284-1 PubChem CID: 2779313

GRADE & PURITY Reagent Grade, ≥95%

Synonyms

1-(4-(Phenylethynyl)phenyl)ethan-1-one | 1-(4-acetylphenyl)-2-phenylethyne | 1-[4-(2-phenylethynyl)phenyl]ethanone | 4'-(Phenylethynyl)acetophenone, AldrichCPR | A813709 | D93385 | AS-65693 | SCHEMBL400497 | STK953296 | 4(2)-(Phenylethynyl)acetophenone |

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

The fluorescence experiment of 4'-phenylethynylbenzhydrene revealed that its fluorescence quantum yield was less than 0.001. The reactants for the synthesis of trifluoromethyl trimethylsilane.

Specifications

Synonyms

1-(4-(Phenylethynyl)phenyl)ethan-1-one | 1-(4-acetylphenyl)-2-phenylethyne | 1-[4-(2-phenylethynyl)phenyl]ethanone | 4'-(Phenylethynyl)acetophenone, AldrichCPR | A813709 | D93385 | AS-65693 | SCHEMBL400497 | STK953296 | 4(2)-(Phenylethynyl)acetophenone |

Specifications & Purity

Reagent Grade, ≥95%

Storage

Room temperature,Desiccated

Shipped In

Normal

Grade

Reagent Grade

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC=C(C=C1)C#CC2=CC=CC=C2
• IUPAC Name: 1-[4-(2-phenylethynyl)phenyl]ethanone
• InChIKey: QCYZMMVPXNWSJK-UHFFFAOYSA-N
• INCHI: 1S/C16H12O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,1H3
• Isomeric SMILES: CC(=O)C1=CC=C(C=C1)C#CC2=CC=CC=C2
• PubChem CID: 2779313
• Molecular Weight: 220.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 220.260 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 220.089 Da
• Monoisotopic Mass: 220.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 316.000
• 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