2,3,5,6-Tetrafluorobenzonitrile - ≥92%(GC) , CAS No.5216-17-1

CAS: 5216-17-1 Cat. No.: T162202 Molecular Weight: 175.09 EC Number: 620-903-9 PubChem CID: 297546

GRADE & PURITY ≥92%(GC)

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥92%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥92%(GC)

Names and Identifiers

• Pubchem Sid: 488189357
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189357
• Canonical Smiles: C1=C(C(=C(C(=C1F)F)C#N)F)F
• IUPAC Name: 2,3,5,6-tetrafluorobenzonitrile
• InChIKey: IOQMWOBRUDNEOA-UHFFFAOYSA-N
• INCHI: 1S/C7HF4N/c8-4-1-5(9)7(11)3(2-12)6(4)10/h1H
• Isomeric SMILES: C1=C(C(=C(C(=C1F)F)C#N)F)F
• PubChem CID: 297546
• Molecular Weight: 175.09
• Reaxy-Rn: 2331017

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

Chemical and Physical Properties

• Freezing Point(°C): 27.0 to 31.0 °C
• Flash Point(°F): 158 °F
• Boil Point(°C): 88-90 °C45 mm Hg(lit.)
• Melt Point(°C): 30 °C
• Molecular Weight: 175.080 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 175.005 Da
• Monoisotopic Mass: 175.005 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 197.000
• 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

1. Jiacheng Zhang, Xi Sun, Junhao Xin, Li Wang, Yong Fan, Jifu Zheng, Shenghai Li, Jianing Xu, Nanwen Li, Suobo Zhang.  (2025)  Facile Preparation of Mixed-Matrix Membrane for Highly Selective Separation of CO2 via a Defected Zr-MOF Fluorination-Modified Strategy.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.4c08179]

2. Xiangwei Li, Junjian Yu, Shuai Han, Yuzheng Zhou, Yuxuan Liang, Yuchao Wang, Zhe Wang.  (2025)  Ligand Substitution Engineering for Modulating the Pore Microenvironment of MOFs to Enhance CO2 Gas Separation Performance in Mixed Matrix Membranes.  Advanced Membranes,      [PMID:] [10.1016/j.advmem.2025.100210]