Pentafluoroanisole - ≥98%(GC) , CAS No.389-40-2

CAS: 389-40-2 Cat. No.: P160659 Molecular Weight: 198.09 EC Number: 206-866-8 PubChem CID: 67849

GRADE & PURITY ≥98%(GC)

Synonyms

EINECS 206-866-8 | Pentafluoromethoxybenzene | Benzene, 1,2,3,4,5-pentafluoro-6-methoxy- | AKOS006222495 | 2,4,5,6-Pentafluoroanisole | Anisole,3,4,5,6-pentafluoro- | Anisole, 2,3,4,5,6-pentafluoro- | 6MCA96C92G | PS-10099 | 1,2,3,4,5-Pentafluoro-6-methox

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

EINECS 206-866-8 | Pentafluoromethoxybenzene | Benzene, 1, 2, 3, 4, 5-pentafluoro-6-methoxy- | AKOS006222495 | 2, 4, 5, 6-Pentafluoroanisole | Anisole, 3, 4, 5, 6-pentafluoro- | Anisole, 2, 3, 4, 5, 6-pentafluoro- | 6MCA96C92G | PS-10099 | 1, 2, 3, 4, 5-Pentafluoro-6-methox

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488184022
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184022
• Canonical Smiles: COC1=C(C(=C(C(=C1F)F)F)F)F
• IUPAC Name: 1,2,3,4,5-pentafluoro-6-methoxybenzene
• InChIKey: ZRQUIRABLIQJRI-UHFFFAOYSA-N
• INCHI: 1S/C7H3F5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
• Isomeric SMILES: COC1=C(C(=C(C(=C1F)F)F)F)F
• PubChem CID: 67849
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 198.09
• Reaxy-Rn: 2052664

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Fluorobenzenes Alkyl aryl ethers Aryl fluorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Ether - Organohalogen compound - Organic oxygen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

• Sensitivity: Air sensitive
• Refractive Index: 1.41
• Flash Point(°F): 32°C(lit.)
• Flash Point(°C): 32°C
• Boil Point(°C): 138°C
• Molecular Weight: 198.090 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 198.01 Da
• Monoisotopic Mass: 198.01 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 162.000
• 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. Zhongying Wu, Yiyao Tang, Dewen Sun, Shujiang Zhang, Yixuan Xu, Hua Wei, Chenliang Gong.  (2017)  Multi-sulfonated polyhedral oligosilsesquioxane (POSS) grafted poly(arylene ether sulfone)s for proton conductive membranes.  POLYMER,      [PMID:] [10.1016/j.polymer.2017.07.001]