Octafluorotoluene - ≥98%(GC) , CAS No.434-64-0

CAS: 434-64-0 Cat. No.: O160003 Molecular Weight: 236.06 Beilstein Registry Number: 2057070 EC Number: 207-104-7

GRADE & PURITY ≥98%(GC)

Synonyms

PS-10073 | AKOS005258166 | NSC88302 | NSC-88302 | (Trifluoromethyl)pentafluorobenzene | Pentafluoro(trifluoro-methyl)benzene | Benzene, 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)- | WLN: FXFFR BF CF DF EF FF | 1-Trifluoromethyl-2,3,4,5,6-pentafluorobenzene

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

PS-10073 | AKOS005258166 | NSC88302 | NSC-88302 | (Trifluoromethyl)pentafluorobenzene | Pentafluoro(trifluoro-methyl)benzene | Benzene, 1, 2, 3, 4, 5-pentafluoro-6-(trifluoromethyl)- | WLN: FXFFR BF CF DF EF FF | 1-Trifluoromethyl-2, 3, 4, 5, 6-pentafluorobenzene

Specifications & Purity

≥98%(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

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488181048
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181048
• Canonical Smiles: C1(=C(C(=C(C(=C1F)F)F)F)F)C(F)(F)F
• IUPAC Name: 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene
• InChIKey: USPWUOFNOTUBAD-UHFFFAOYSA-N
• INCHI: 1S/C7F8/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10
• Isomeric SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)C(F)(F)F
• WGK Germany: 3
• RTECS: XT3530000
• UN Number: 1993
• Packing Group: II
• Molecular Weight: 236.06
• Beilstein: 2057070
• Reaxy-Rn: 2057072
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2057072&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Fluorobenzenes Aryl fluorides Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.368
• Flash Point(°F): 68 °F
• Flash Point(°C): 20°C(lit.)
• Boil Point(°C): 104°C
• Molecular Weight: 236.060 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 235.987 Da
• Monoisotopic Mass: 235.987 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 210.000
• 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