Description

3-Chloro-5-(trifluoromethyl)pyridine-2-carbonitrile (CAS No. 80194-70-3) is a high-purity heterocyclic compound with the molecular formula C₇H₂ClF₃N₂. This specialized pyridine derivative features a chloro substituent at the 3-position, a trifluoromethyl group at the 5-position, and a cyano group at the 2-position, making it a versatile building block for pharmaceutical and agrochemical synthesis. The compound is supplied as a white to off-white crystalline solid with ≥95% purity (HPLC), ideal for research-scale reactions and process development. Its unique trifluoromethyl-pyridine scaffold is particularly valuable in medicinal chemistry for modulating lipophilicity and metabolic stability. Proper storage at 2-8°C in a tightly sealed container under inert atmosphere is recommended to maintain stability. Suitable for nucleophilic substitution, metal-catalyzed cross-coupling, and cyano-group transformations. Handle with appropriate PPE due to potential irritant properties.

Properties

• CAS Number: 80194-70-3
• Complexity: 232
• IUPAC Name: 3-chloro-5-(trifluoromethyl)pyridine-2-carbonitrile
• InChI: InChI=1S/C7H2ClF3N2/c8-5-1-4(7(9,10)11)3-13-6(5)2-12/h1,3H
• InChI Key: FUPKVFJSGNZICR-UHFFFAOYSA-N
• Exact Mass: 205.9858603
• Molecular Formula: C7H2ClF3N2
• Molecular Weight: 206.55
• SMILES: C1=C(C=NC(=C1Cl)C#N)C(F)(F)F
• Topological: 36.7
• Monoisotopic Mass: 205.9858603
• Synonyms: 80194-70-3, 3-chloro-5-(trifluoromethyl)pyridine-2-carbonitrile, 3-chloro-5-(trifluoromethyl)-2-pyridinecarbonitrile, DTXSID10363032, DTXCID60314079, 810-198-8, 3-Chloro-5-(trifluoromethyl)picolinonitrile, 2-CYANO-3-CHLORO-5-(TRIFLUOROMETHYL)-PYRIDINE, 3-Chloro-5-trifluoromethylpyridine-2-carbonitrile, MFCD00664066, 2-cyano-3-chloro-5-(trifluoromethyl)pyridine, 3-chloro-5-trifluoromethyl-pyridine-2-carbonitrile, 2-pyridinecarbonitrile, 3-chloro-5-(trifluoromethyl)-, 2-Cyano-3-chloro-5-trifluoromethylpyridine, SCHEMBL720136, 3-CHLORO-2-CYANO-5-(TRIFLUOROMETHYL)PYRIDINE, SBB093735, AKOS005069177, AB06676, CS-W002657, NCGC00664062-01, AC-25639, SY018211, 3-chloro-5-(trifluoromethyl)picohnonitrile, 3-chloro-2-cyano-5-trifluoromethylpyridine, DB-075661, 3 -chloro-2-cyano-5-trifluoromethylpyridine, 3-chloro-5-(trifluoromethyl) picolinonitrile, EN300-192012, 10F-048, Z1269126257

Application

This compound serves as a key intermediate in the synthesis of advanced pharmaceutical compounds, particularly those targeting central nervous system disorders. The trifluoromethyl group enhances bioavailability in drug candidates, while the chloro and cyano substituents provide reactive sites for further functionalization. Researchers utilize it in Suzuki-Miyaura and Buchwald-Hartwig coupling reactions to construct complex heterocyclic systems. In agrochemical development, it finds use as a precursor for novel pesticides and herbicides with improved environmental profiles.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

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

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