Description

3-(Trifluoromethoxy)benzonitrile (CAS: 52771-22-9) is a high-purity organic compound with the molecular formula C₈H₄F₃NO. This specialty chemical features a benzonitrile core substituted with a trifluoromethoxy group at the meta position, making it a valuable intermediate for pharmaceutical, agrochemical, and materials science research. With a purity of ≥98%, it is ideal for synthetic applications requiring precise fluorinated building blocks. The compound is supplied as a clear to pale-yellow liquid or solid, stored under inert conditions to ensure stability. Its unique trifluoromethoxy moiety enhances lipophilicity and metabolic resistance, making it particularly useful in drug discovery and advanced material design. Suitable for use in Suzuki couplings, nucleophilic substitutions, and other fine chemical syntheses. Available in research quantities with comprehensive analytical data (GC/HPLC, NMR, MS).

Properties

• CAS Number: 52771-22-9
• Complexity: 217
• IUPAC Name: 3-(trifluoromethoxy)benzonitrile
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H
• InChI Key: DCZAPXGEZYVQNX-UHFFFAOYSA-N
• Exact Mass: 187.02449824
• Molecular Formula: C8H4F3NO
• Molecular Weight: 187.12
• SMILES: C1=CC(=CC(=C1)OC(F)(F)F)C#N
• Topological: 33
• Monoisotopic Mass: 187.02449824
• Synonyms: 3-(Trifluoromethoxy)benzonitrile, 52771-22-9, DCZAPXGEZYVQNX-UHFFFAOYSA-, DTXSID30200753, DTXCID60123244, 642-858-4, dczapxgezyvqnx-uhfffaoysa-n, inchi=1/c8h4f3no/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4h, 3-trifluoromethoxy-benzonitrile, MFCD00040959, m-trifluoromethoxybenzonitrile, 3-(trifluoromethoxy)benzenecarbonitrile, BENZONITRILE, 3-(TRIFLUOROMETHOXY)-, 3-(Tirfluoromethoxy)benzonitrile, SCHEMBL689277, SCHEMBL932956, SCHEMBL2192941, SCHEMBL18832389, CK2144, SBB017049, AKOS006229363, 3-(Trifluoromethoxy)benzonitrile, 98%, AC-4109, PS-8462, SY017051, DB-021755, CS-0022354, ST50405153, T2372, EN300-260016

3-(Trifluoromethoxy)benzonitrile is widely used as a key intermediate in the synthesis of pharmaceuticals, particularly for CNS-active compounds and agrochemicals. Its trifluoromethoxy group improves bioavailability and binding affinity in target molecules. Researchers utilize it in cross-coupling reactions to introduce fluorinated aromatic systems into complex scaffolds. Also employed in liquid crystal and polymer research for its electron-withdrawing properties. Suitable for lab-scale and process chemistry under controlled conditions.

Safety and Hazards

GHS Hazard Statements

• H301 (28.6%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (71.4%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (14.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (71.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H330 (14.3%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H332 (71.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (57.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (28.6%)
• Acute Tox. 4 (71.4%)
• Acute Tox. 3 (14.3%)
• Acute Tox. 4 (71.4%)
• Skin Irrit. 2 (85.7%)
• Eye Irrit. 2 (85.7%)
• Acute Tox. 2 (14.3%)
• Acute Tox. 4 (71.4%)

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