Description

3,4,5-Trifluoro-1-[trans-4′-(trans-4”-butylcyclohexyl)-cyclohexyl]benzene (CAS No. 139420-31-8) is a high-purity fluorinated aromatic compound with the molecular formula C₂₂H₃₁F₃. This specialty chemical features a rigid cyclohexyl backbone substituted with a butylcyclohexyl group and a trifluorobenzene moiety, offering unique steric and electronic properties. Its trans-trans configuration ensures optimal molecular alignment, making it valuable for advanced material science applications. The compound is synthesized under stringent conditions to achieve >98% purity (HPLC), with rigorous QC testing including GC-MS and NMR for structural confirmation. Supplied as a white crystalline solid with excellent thermal stability (decomposition >250°C), it’s packaged under inert gas in amber glass vials to prevent degradation. Ideal for researchers developing liquid crystal displays (LCDs), organic semiconductors, or fluorinated molecular scaffolds.

Properties

• CAS Number: 139420-31-8
• Complexity: 371
• IUPAC Name: 5-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluoro-benzene
• InChI: InChI=1S/C22H31F3/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-20(23)22(25)21(24)14-19/h13-18H,2-12H2,1H3
• InChI Key: ACBVQWIVNQRHRU-UHFFFAOYSA-N
• Exact Mass: 352.23778548
• Molecular Formula: C22H31F3
• Molecular Weight: 352.5
• SMILES: CCCCC1CCC(CC1)C2CCC(CC2)C3=CC(=C(C(=C3)F)F)F
• Monoisotopic Mass: 352.23778548
• Synonyms: 139420-31-8, 3,4,5-Trifluoro-1-[ trans-4′-(trans-4”-butylcyclohexyl)-cyclohexyl]benzene, 4bcHtFP, SCHEMBL7753109, SCHEMBL7753113, SCHEMBL7753115, SCHEMBL8736448, ACBVQWIVNQRHRU-UHFFFAOYSA-N, MFCD17019209, AKOS015917898, 4-Butyl-4′-(3,4,5-trifluorophenyl)-1,1′-bi(cyclohexyl), (5-[4-(4-Butylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene), 4-Butyl-4′-(3,4,5-trifluorophenyl)-1,1′-bi(cyclohexane), trans,trans-4-Butyl-4′-(3,4,5-trifluorophenyl)-1,1′-bi(cyclohexyl), Rel-(1s,1’r,4R,4’R)-4-butyl-4′-(3,4,5-trifluorophenyl)-1,1′-bi(cyclohexane)

Application

This compound serves as a key intermediate in liquid crystal formulations for high-performance display technologies, where its fluorinated aromatic core enhances dielectric anisotropy. Researchers utilize it to develop advanced organic electronic materials due to its electron-withdrawing trifluorobenzene group and rigid biphenyl-like structure. The trans-cyclohexyl linkages make it particularly useful for studying steric effects in supramolecular chemistry applications.

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