2,3,5,6-Tetrafluoroaniline - ≥97%(GC) , CAS No.700-17-4

CAS: 700-17-4 Cat. No.: T161781 Molecular Weight: 165.09 EC Number: 211-840-4 PubChem CID: 12786

GRADE & PURITY ≥97%(GC)

Synonyms

EN300-21012 | L6G8W27VFU | PS-10169 | SY048525 | 2,3,5, 6-tetrafluoroaniline | Benzenamine, 2,3,5,6-tetrafluoro- | Z104486110 | Aniline, 2,3,5,6-tetrafluoro- | AC-13876 | A836739 | NSC 88347 | T1028 | 1-Amino-2,3,5,6-tetrafluorobenzene | STK301533 | FT-06

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

EN300-21012 | L6G8W27VFU | PS-10169 | SY048525 | 2, 3, 5, 6-tetrafluoroaniline | Benzenamine, 2, 3, 5, 6-tetrafluoro- | Z104486110 | Aniline, 2, 3, 5, 6-tetrafluoro- | AC-13876 | A836739 | NSC 88347 | T1028 | 1-Amino-2, 3, 5, 6-tetrafluorobenzene | STK301533 | FT-06

Specifications & Purity

≥97%(GC)

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

≥97%(GC)

Names and Identifiers

• Canonical Smiles: C1=C(C(=C(C(=C1F)F)N)F)F
• IUPAC Name: 2,3,5,6-tetrafluoroaniline
• InChIKey: SPSWJTZNOXMMMV-UHFFFAOYSA-N
• INCHI: 1S/C6H3F4N/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,11H2
• Isomeric SMILES: C1=C(C(=C(C(=C1F)F)N)F)F
• PubChem CID: 12786
• Molecular Weight: 165.09
• Reaxy-Rn: 2211579

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Fluorobenzenes Aryl fluorides Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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): 62°C(lit.)
• Flash Point(°C): 62°C(lit.)
• Boil Point(°C): 158°C
• Melt Point(°C): 29-33℃
• Molecular Weight: 165.090 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 165.02 Da
• Monoisotopic Mass: 165.02 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 129.000
• 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. Xun Tong, Yuan Qiu, Xiaoyu Zhao, Bijin Xiong, Rongzhen Liao, Haiyan Peng, Yonggui Liao, Xiaolin Xie.  (2019)  Visible light-triggered gel-to-sol transition in halogen-bond-based supramolecules.  Soft Matter,  15  (31): (6411-6417).  [PMID:31334529] [10.1039/C9SM01310E]