Description

3-Hydroxy-4-(trifluoromethyl)benzonitrile (CAS No. 731002-50-9) is a high-purity fluorinated aromatic compound with the molecular formula C₈H₄F₃NO. This specialty chemical features a benzonitrile core substituted with a hydroxyl group at the 3-position and a trifluoromethyl group at the 4-position, offering unique electronic and steric properties for advanced synthetic applications. With a molecular weight of 187.12 g/mol, this compound is supplied as a crystalline solid with >95% purity (HPLC) and is ideal for pharmaceutical intermediates, agrochemical research, and material science. The product is rigorously tested for identity (NMR, FTIR), purity (HPLC, GC), and trace impurities (heavy metals, residual solvents) to meet the stringent requirements of research and industrial applications. Store in a cool, dry place under inert atmosphere to maintain stability.

Properties

• CAS Number: 731002-50-9
• Complexity: 229
• IUPAC Name: 3-hydroxy-4-(trifluoromethyl)benzonitrile
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-5(4-12)3-7(6)13/h1-3,13H
• InChI Key: PDMCDRCXQZBLGY-UHFFFAOYSA-N
• Exact Mass: 187.02449824
• Molecular Formula: C8H4F3NO
• Molecular Weight: 187.12
• SMILES: C1=CC(=C(C=C1C#N)O)C(F)(F)F
• Topological: 44
• Monoisotopic Mass: 187.02449824
• Synonyms: 3-Hydroxy-4-(trifluoromethyl)benzonitrile, 731002-50-9, MFCD16999170, SCHEMBL8255777, PDMCDRCXQZBLGY-UHFFFAOYSA-N, DTXSID201272547, GEB00250, MB27125, BS-52270, SY269667, CS-0187810, EN300-142496, AT-419/43492656

Application

3-Hydroxy-4-(trifluoromethyl)benzonitrile serves as a key building block in medicinal chemistry for the synthesis of trifluoromethylated bioactive molecules. Its electron-withdrawing trifluoromethyl group enhances metabolic stability in drug candidates, while the hydroxyl and nitrile functionalities allow for further derivatization. The compound is also employed in agrochemical research to develop novel herbicides and pesticides with improved environmental persistence. Additionally, it finds use in material science as a precursor for fluorinated polymers and liquid crystals.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): 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]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

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

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