(Trifluoromethoxy)benzene - ≥98% , CAS No.456-55-3

CAS: 456-55-3 Cat. No.: T101190 Molecular Weight: 162.11 Beilstein Registry Number: 2043132 EC Number: 207-269-5 PubChem CID: 68010

GRADE & PURITY ≥98%

Synonyms

AC-13596 | EN300-21764 | GQHWSLKNULCZGI-UHFFFAOYSA- | MFCD00040832 | Phenyl trifluoromethyl ether | AKOS000121056 | PS-11743 | Q18631950 | (Trifluoromethoxy)benzene | (trifluoromethoxy)-benzene | 1-(trifluoromethoxy)benzene | (Trifluoromethoxy)benzene, 99

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-13596 | EN300-21764 | GQHWSLKNULCZGI-UHFFFAOYSA- | MFCD00040832 | Phenyl trifluoromethyl ether | AKOS000121056 | PS-11743 | Q18631950 | (Trifluoromethoxy)benzene | (trifluoromethoxy)-benzene | 1-(trifluoromethoxy)benzene | (Trifluoromethoxy)benzene, 99

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184066
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184066
• Canonical Smiles: C1=CC=C(C=C1)OC(F)(F)F
• IUPAC Name: trifluoromethoxybenzene
• InChIKey: GQHWSLKNULCZGI-UHFFFAOYSA-N
• INCHI: 1S/C7H5F3O/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
• Isomeric SMILES: C1=CC=C(C=C1)OC(F)(F)F
• WGK Germany: 3
• PubChem CID: 68010
• UN Number: 1993
• Molecular Weight: 162.11
• Beilstein: 2043132
• Reaxy-Rn: 2043132

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Trihalomethanes Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Trihalomethane - Organic oxygen compound - Halomethane - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 1.41
• Flash Point(°F): 53.6 °F
• Flash Point(°C): 12 °C
• Boil Point(°C): 104°C
• Molecular Weight: 162.110 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 162.029 Da
• Monoisotopic Mass: 162.029 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 115.000
• 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. Sa Xue, Xiangyang Liu, Yongqi Liu, Maogang He.  (2026)  Dual-Interphase Modulation with a Locally Concentrated Ionic Liquid Electrolyte toward High-Performance Lithium Metal Batteries.  ACS Applied Materials & Interfaces,      [PMID:41571589] [10.1021/acsami.5c20150]