Description

(3,5-Bis(trifluoromethyl)phenyl)acetonitrile (CAS No. 85068-32-2) is a high-purity fluorinated organic compound with the molecular formula C₁₀H₅F₆N. This specialty chemical features a benzene ring substituted with two trifluoromethyl groups at the 3 and 5 positions, coupled with an acetonitrile functional group. Its unique structure makes it a valuable intermediate in pharmaceutical synthesis, agrochemical development, and advanced material science. With a purity of ≥98%, this product is rigorously tested via GC, NMR, and HPLC to ensure consistency and performance. Ideal for researchers requiring precise fluorinated building blocks, it is supplied in secure, light-resistant packaging to maintain stability. Store under inert conditions at recommended temperatures for optimal shelf life.

Properties

• CAS Number: 85068-32-2
• Complexity: 287
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile
• InChI: InChI=1S/C10H5F6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2
• InChI Key: YXGWYBUKRTYHJM-UHFFFAOYSA-N
• Exact Mass: 253.03261814
• Molecular Formula: C10H5F6N
• Molecular Weight: 253.14
• SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CC#N
• Topological: 23.8
• Monoisotopic Mass: 253.03261814
• Synonyms: 85068-32-2, EINECS 285-294-0, (3,5-Bis(trifluoromethyl)phenyl)acetonitrile, [3,5-bis(trifluoromethyl)phenyl]acetonitrile, 3,5-Bis(trifluoromethyl)benzeneacetonitrile, DTXSID50234136, DTXCID50156627, 285-294-0, 3,5-Bis(trifluoromethyl)phenylacetonitrile, 2-(3,5-bis(trifluoromethyl)phenyl)acetonitrile, 2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile, 3,5-Bis(trifluoromethyl)benzyl Cyanide, 3,5-di(trifluoromethyl)benzyl cyanide, Benzeneacetonitrile, 3,5-bis(trifluoromethyl)-, MFCD00009904, 2-[3,5-bis(trifluoromethyl)phenyl]ethanenitrile, 3,5-Bis(trifluoromethyl)-phenylacetonitrile, 2NSE3RU6PE, SCHEMBL624792, SCHEMBL5778085, BBL101987, SBB064121, STL555784, 3,5-bis(trifluoromethyl)benzylcyanide, AKOS015852933, PS-7441, AC-13884, SY021815, 3,5-bis-trifluoromethyl-phenylacetonitrile, DB-021986, (3,5-bis-trifluoromethylphenyl)-acetonitrile, B2911, CS-0158485, NS00058502, ST50306982, EN300-216710, 3,5-Bis(trifluoromethyl)phenylacetonitrile, 98%

This compound serves as a key synthon in the preparation of trifluoromethyl-substituted heterocycles and bioactive molecules. It is widely employed in Suzuki-Miyaura cross-coupling reactions for pharmaceutical candidates targeting CNS disorders. The electron-withdrawing trifluoromethyl groups enhance its utility in nucleophilic aromatic substitutions. Applications extend to liquid crystal materials and OLED intermediates due to its thermal stability.

Safety and Hazards

GHS Hazard Statements

• H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (95.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (89.4%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (89.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (95.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (87.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (95.7%)
• Acute Tox. 4 (95.7%)
• Skin Irrit. 2 (89.4%)
• Eye Irrit. 2 (89.4%)
• Acute Tox. 4 (95.7%)
• STOT SE 3 (87.2%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.