Tetrafluoroterephthalonitrile - ≥98% , CAS No.1835-49-0

CAS: 1835-49-0 Cat. No.: T196273 Molecular Weight: 200.09 EC Number: 217-397-3 PubChem CID: 15783

GRADE & PURITY ≥98%

Synonyms

J-011756 | PS-10080 | Tetrafluoroterephthalonitrile | Diamond 2031 | STK731076 | 2,5,6-Tetrafluoroterephthalonitrile | A20998 | WLN: NCR BF CF EF FF DCN | 1,4-BENZENEDICARBONITRILE, 2,3,5,6-TETRAFLUORO- | UNII-K9NAY7JK97 | 1,2,4,5-tetrafluoro-3,6-dicyanob

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Tetrafluoroterephthalonitrile can react with alkyl grignard reagents to form 4-alkyltetraflurorobenzonitriles. It acts as a four electron donor ligand. Tetrafluoroterephthalonitrile can be used to synthesize polymers of intrinsic microporosity. It has been used to study UV rearranged polymers of teh PIM-1 type membrane for the efficient separation of H2 and CO2.
A synthessi reagent primarily used to create polymers of intinsic microporosity.

Specifications

Synonyms

J-011756 | PS-10080 | Tetrafluoroterephthalonitrile | Diamond 2031 | STK731076 | 2, 5, 6-Tetrafluoroterephthalonitrile | A20998 | WLN: NCR BF CF EF FF DCN | 1, 4-BENZENEDICARBONITRILE, 2, 3, 5, 6-TETRAFLUORO- | UNII-K9NAY7JK97 | 1, 2, 4, 5-tetrafluoro-3, 6-dicyanob

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504752709
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752709
• Canonical Smiles: C(#N)C1=C(C(=C(C(=C1F)F)C#N)F)F
• IUPAC Name: 2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile
• InChIKey: PCRSJGWFEMHHEW-UHFFFAOYSA-N
• INCHI: 1S/C8F4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11
• Isomeric SMILES: C(#N)C1=C(C(=C(C(=C1F)F)C#N)F)F
• WGK Germany: 3
• RTECS: CZ1955000
• PubChem CID: 15783
• UN Number: 3439
• Molecular Weight: 200.09
• Reaxy-Rn: 2054559

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Fluorobenzenes Aryl fluorides Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 197-199°C
• Molecular Weight: 200.090 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 200 Da
• Monoisotopic Mass: 200 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 266.000
• 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

References

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