Description

4-Methyl-3-(trifluoromethyl)benzonitrile (CAS No. 261952-06-1) is a high-purity organic compound with the molecular formula C₉H₆F₃N. This aromatic nitrile derivative features a methyl group at the 4-position and a trifluoromethyl group at the 3-position of the benzene ring, offering unique electronic and steric properties for advanced synthetic applications. With a molecular weight of 185.15 g/mol, this compound is a valuable building block in pharmaceutical, agrochemical, and materials science research. Its trifluoromethyl group enhances lipophilicity and metabolic stability, making it ideal for medicinal chemistry and drug discovery. Available in >98% purity (HPLC), it is supplied in sealed containers under inert gas to ensure stability and longevity. Suitable for use in cross-coupling reactions, nucleophilic substitutions, and as a precursor for heterocyclic synthesis.

Properties

• CAS Number: 261952-06-1
• Complexity: 225
• IUPAC Name: 4-methyl-3-(trifluoromethyl)benzonitrile
• InChI: InChI=1S/C9H6F3N/c1-6-2-3-7(5-13)4-8(6)9(10,11)12/h2-4H,1H3
• InChI Key: YWAGJCPTOFPGIS-UHFFFAOYSA-N
• Exact Mass: 185.04523368
• Molecular Formula: C9H6F3N
• Molecular Weight: 185.15
• SMILES: CC1=C(C=C(C=C1)C#N)C(F)(F)F
• Topological: 23.8
• Monoisotopic Mass: 185.04523368
• Synonyms: 4-Methyl-3-(trifluoromethyl)benzonitrile, 261952-06-1, DTXSID80379605, DTXCID40330631, 640-320-3, Benzonitrile, 4-methyl-3-(trifluoromethyl)-, MFCD01631597, 5-Cyano-2-methylbenzotrifluoride, 4-methyl-3-(trifluoromethyl)benzenecarbonitrile, 3-Trifluoromethyl-4-methyl benzonitrile, SCHEMBL409405, SCHEMBL2640101, CK1044, SBB090259, 4-Methyl-3-trifluoromethylbenzonitrile, AKOS015842264, CS-W016960, PS-8503, 4-methyl-3-trifluoromethyl-benzonitrile, AC-26757, SY035576, DB-011377, ST50407356, A20996, 3-Trifluoromethyl-4-methyl benzonitrile;3-Trifluoromethyl-p-tolunitrile

Application

4-Methyl-3-(trifluoromethyl)benzonitrile is widely used as a key intermediate in the synthesis of pharmaceuticals, particularly in the development of bioactive molecules targeting CNS disorders and inflammation. Its trifluoromethyl group improves binding affinity and pharmacokinetic properties in drug candidates. This compound is also employed in agrochemical research for designing novel pesticides and herbicides. Additionally, it serves as a precursor for liquid crystals and advanced materials due to its aromatic and electron-withdrawing characteristics.

Safety and Hazards

GHS Hazard Statements

• H301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H331 (16.7%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H332 (83.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

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

Hazard Classes and Categories

• Acute Tox. 4 (83.3%)
• Acute Tox. 3 (100%)
• Skin Irrit. 2 (83.3%)
• Eye Irrit. 2A (83.3%)
• Acute Tox. 4 (83.3%)
• STOT SE 3 (16.7%)

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