1,4-Difluoroanthraquinone - ≥96% , CAS No.28736-42-7

CAS: 28736-42-7 Cat. No.: D169274 Molecular Weight: 244.19 EC Number: 623-643-4

GRADE & PURITY ≥96%

Synonyms

1,4-DIFLUOROANTHRA-9,10-QUINONE | CCG-54390 | 1,4-Difluoroanthraquinone | SCHEMBL3418850 | 1,4-difluroanthraquinone | C14H6F2O2 | FT-0658519 | J-503992 | SR-01000643490-1 | FD10608 | DTXSID60384737 | 1,4-bis(fluoranyl)anthracene-9,10-dione | AMY794 | STL5

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1, 4-DIFLUOROANTHRA-9, 10-QUINONE | CCG-54390 | 1, 4-Difluoroanthraquinone | SCHEMBL3418850 | 1, 4-difluroanthraquinone | C14H6F2O2 | FT-0658519 | J-503992 | SR-01000643490-1 | FD10608 | DTXSID60384737 | 1, 4-bis(fluoranyl)anthracene-9, 10-dione | AMY794 | STL5

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=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)F)F
• IUPAC Name: 1,4-difluoroanthracene-9,10-dione
• InChIKey: DTNCXQHDOJRTCD-UHFFFAOYSA-N
• INCHI: 1S/C14H6F2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)F)F
• Molecular Weight: 244.19
• Reaxy-Rn: 1979605
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1979605&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Aryl ketones Aryl fluorides Vinylogous halides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthraquinone - 9,10-anthraquinone - Aryl ketone - Aryl halide - Aryl fluoride - Vinylogous halide - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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): 228-232 °C (lit.)
• Molecular Weight: 244.190 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 244.034 Da
• Monoisotopic Mass: 244.034 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 346.000
• 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