1,4-Diphenyl-2-butyne-1,4-dione - ≥96% , CAS No.1087-09-8

CAS: 1087-09-8 Cat. No.: D155766 Molecular Weight: 234.25 Beilstein Registry Number: 611463 EC Number: 682-944-9

GRADE & PURITY ≥96%

Synonyms

2-Butyne-1,4-dione, 1,4-diphenyl- | NSC20233 | NSC-20233 | 1,4-Diphenyl-2-butyne-1,4-dione # | D4699 | 1,2-Dibenzoylacetylene | 1,2-bis(benzoyl)acetylene | 1,4-diphenylbut-2-yne-1,4-dione | 1,4-Diphenyl-2-butyne-1,4-dione | 2-Butyne-1,4-dione,1,4-diphenyl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2-Butyne-1, 4-dione, 1, 4-diphenyl- | NSC20233 | NSC-20233 | 1, 4-Diphenyl-2-butyne-1, 4-dione # | D4699 | 1, 2-Dibenzoylacetylene | 1, 2-bis(benzoyl)acetylene | 1, 4-diphenylbut-2-yne-1, 4-dione | 1, 4-Diphenyl-2-butyne-1, 4-dione | 2-Butyne-1, 4-dione, 1, 4-diphenyl

Specifications & Purity

≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)C#CC(=O)C2=CC=CC=C2
• IUPAC Name: 1,4-diphenylbut-2-yne-1,4-dione
• InChIKey: BLCJVQFFSUNDMV-UHFFFAOYSA-N
• INCHI: 1S/C16H10O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10H
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)C#CC(=O)C2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 234.25
• Beilstein: 611463
• Reaxy-Rn: 611463
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=611463&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Aryl ketones Alpha,beta-unsaturated ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl ketone - Benzoyl - Alpha,beta-unsaturated ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: Heat Sensitive
• Melt Point(°C): 113 °C
• Molecular Weight: 234.250 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 234.068 Da
• Monoisotopic Mass: 234.068 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 336.000
• 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