Description

2-(Trifluoromethoxy)benzonitrile (CAS No. 63968-85-4) is a high-purity aromatic nitrile compound featuring a trifluoromethoxy substituent at the ortho position. With the molecular formula C₈H₄F₃NO and a molecular weight of 187.12 g/mol, this specialty chemical is an essential building block in organic synthesis and pharmaceutical research. Its unique trifluoromethoxy group enhances lipophilicity and metabolic stability, making it valuable for medicinal chemistry applications. This compound is supplied as a clear to pale-yellow liquid with a characteristic nitrile odor, and it is stored under inert conditions to ensure stability. Ideal for researchers developing novel agrochemicals, pharmaceuticals, and advanced materials, 2-(Trifluoromethoxy)benzonitrile is rigorously tested for purity (typically ≥97% by GC) and consistency.

Properties

• CAS Number: 63968-85-4
• Complexity: 217
• IUPAC Name: 2-(trifluoromethoxy)benzonitrile
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H
• InChI Key: ACNBBQGAWMHXLA-UHFFFAOYSA-N
• Exact Mass: 187.02449824
• Molecular Formula: C8H4F3NO
• Molecular Weight: 187.12
• SMILES: C1=CC=C(C(=C1)C#N)OC(F)(F)F
• Topological: 33
• Monoisotopic Mass: 187.02449824
• Synonyms: 2-(Trifluoromethoxy)benzonitrile, 63968-85-4, o-trifluoromethoxybenzonitrile, Benzonitrile, 2-(trifluoromethoxy)-, o-(Trifluoromethoxy)benzonitrile, ZTZ6VCH4SH, EINECS 264-584-0, 2-trifluoromethoxybenzonitrile, ACNBBQGAWMHXLA-UHFFFAOYSA-, DTXSID70213807, BENZONITRILE, O-(TRIFLUOROMETHOXY)-, DTXCID60136298, 264-584-0, inchi=1/c8h4f3no/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4h, MFCD00042409, 2-(trifluoromethoxy)benzenecarbonitrile, UNII-ZTZ6VCH4SH, SCHEMBL103547, SCHEMBL1180592, SCHEMBL2961646, SCHEMBL2961647, SCHEMBL16648679, SBB055454, AKOS005255045, AC-3194, DS-1104, FT64171, PS-8461, SY005020, DB-030750, CS-0043128, NS00053046, ST50406985, T2371, EN300-113071, O10541

Application

2-(Trifluoromethoxy)benzonitrile is widely used as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and liquid crystals. Its trifluoromethoxy group is particularly valuable in drug discovery for improving bioavailability and resistance to metabolic degradation. Researchers also employ this compound in the development of advanced materials, such as OLEDs and specialty polymers, due to its electron-withdrawing properties. Additionally, it serves as a precursor for ligands and catalysts in asymmetric synthesis.

Safety and Hazards

GHS Hazard Statements

• H301 (28.6%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (57.1%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (14.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (57.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H330 (14.3%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H332 (57.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (71.4%): 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. 3 (14.3%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 2 (14.3%)
• STOT SE 3 (71.4%)

If you are interested or have any questions, please contact us at support@atomfair.com

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