GRADE & PURITY ≥98%(GC)

Synonyms

MFCD00000333 | 1,3,5-TRIFLUOROBENZENE | 1,3,5-tri-fluorobenzene | EINECS 206-751-2 | Q27274766 | EN300-25659 | 1,3,5-TRIFLUORO BENZENE | 1,3,5-Trifluorobenzene # | 1,5-Trifluorobenzene | BN94C411F8 | DTXSID90190686 | NSC10264 | NSC-10264 | SCHEMBL449836 |

Storage

Room temperature

Shipped In

Normal

Overview

Rotational Raman spectra of 1,3,5-trifluorobenzene has been studied under high resolution using a single mode argon laser as the exciting source. Proton and fluorine magnetic resonance spectra of 1,3,5-trifluorobenzene in a nematic liquid crystal has been analyzed.
1,3,5-Trifluorobenzene was used in the synthesis of (-)-epicatechin and its 3-O-gallate

Specifications

Synonyms

MFCD00000333 | 1, 3, 5-TRIFLUOROBENZENE | 1, 3, 5-tri-fluorobenzene | EINECS 206-751-2 | Q27274766 | EN300-25659 | 1, 3, 5-TRIFLUORO BENZENE | 1, 3, 5-Trifluorobenzene # | 1, 5-Trifluorobenzene | BN94C411F8 | DTXSID90190686 | NSC10264 | NSC-10264 | SCHEMBL449836 |

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504751864
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751864
• Canonical Smiles: C1=C(C=C(C=C1F)F)F
• IUPAC Name: 1,3,5-trifluorobenzene
• InChIKey: JXUKFFRPLNTYIV-UHFFFAOYSA-N
• INCHI: 1S/C6H3F3/c7-4-1-5(8)3-6(9)2-4/h1-3H
• Isomeric SMILES: C1=C(C=C(C=C1F)F)F
• WGK Germany: 2
• PubChem CID: 9745
• UN Number: 1993
• Packing Group: II
• Molecular Weight: 132.09
• Reaxy-Rn: 1906457

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Organofluorides Hydrofluorocarbons Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to 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

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: Heat sensitive
• Refractive Index: 1.414
• Flash Point(°F): 19.4 °F
• Flash Point(°C): -7°C
• Boil Point(°C): 76°C
• Melt Point(°C): -5.5°C
• Molecular Weight: 132.080 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 132.019 Da
• Monoisotopic Mass: 132.019 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 63.300
• 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. Mingsheng Qin, Ziqi Zeng, Qiang Wu, Xiaowei Liu, Qijun Liu, Shijie Cheng, Jia Xie.  (2023)  1,3,5-Trifluorobenzene endorsed EC-free electrolyte for high-voltage and wide-temperature lithium-ion batteries.  Journal of Energy Chemistry,      [PMID:] [10.1016/j.jechem.2023.06.003]

2. Ma Baochen, Zhang Haikuo, Li Ruhong, Zhang Shuoqing, Chen Long, Zhou Tao, Wang Jinze, Zhang Ruixin, Ding Shouhong, Xiao Xuezhang, Deng Tao, Chen Lixin, Fan Xiulin.  (2024)  Molecular-docking electrolytes enable high-voltage lithium battery chemistries.  Nature Chemistry,      [PMID:39009795] [10.1038/s41557-024-01585-y]

3. Xiaoxia Zhang, Congmei Chen, Meng Rong.  (2025)  Fluorinated tetraphenyladamantane-based microporous organic polymers for efficient CO2 and organic vapors capture.  MICROPOROUS AND MESOPOROUS MATERIALS,      [PMID:] [10.1016/j.micromeso.2025.113667]

4. 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]