Description

2,6-Difluoro-4-hydroxybenzonitrile (CAS No. 123843-57-2) is a high-purity fluorinated aromatic compound with the molecular formula C₇H₃F₂NO. This specialized chemical features a benzonitrile core substituted with two fluorine atoms at the 2- and 6-positions and a hydroxyl group at the 4-position, making it a valuable intermediate for pharmaceutical and agrochemical synthesis. Its unique structure enables precise modifications in drug discovery and material science applications. Available in ≥98% purity by HPLC, this compound is rigorously tested for consistency and stability, ensuring optimal performance in sensitive reactions. Packaged under inert gas to prevent degradation, it is ideal for researchers requiring reliable fluorinated building blocks.

Properties

• CAS Number: 123843-57-2
• Complexity: 176
• IUPAC Name: 2,6-difluoro-4-hydroxy-benzonitrile
• InChI: InChI=1S/C7H3F2NO/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H
• InChI Key: KEIYYIGMDPTAPL-UHFFFAOYSA-N
• Exact Mass: 155.01827004
• Molecular Formula: C7H3F2NO
• Molecular Weight: 155.10
• SMILES: C1=C(C=C(C(=C1F)C#N)F)O
• Topological: 44
• Monoisotopic Mass: 155.01827004
• Synonyms: 2,6-Difluoro-4-hydroxybenzonitrile, 123843-57-2, DTXSID00381124, DTXCID30332149, 602-955-4, 4-Cyano-3,5-difluorophenol, 3,5-difluoro-4-cyanophenol, Benzonitrile, 2,6-difluoro-4-hydroxy-, MFCD03094499, 4-hydroxy-2,6-difluorobenzonitrile, 2,6-difluoro-4-hydroxy-benzonitrile, 2,6-difluoro-4-hydroxybenzenecarbonitrile, SCHEMBL81244, KEIYYIGMDPTAPL-UHFFFAOYSA-N, 2,6-difluoro-4-hydroxybenzo-nitrile, SBB063847, AKOS005063555, AB13335, AC-2754, CS-W003007, FC50762, DS-12290, SY002811, DB-023713, D3424, EN300-1615116

Application

2,6-Difluoro-4-hydroxybenzonitrile serves as a key intermediate in the synthesis of fluorinated active pharmaceutical ingredients (APIs), particularly herbicides and fungicides. Its electron-withdrawing fluorine atoms enhance the reactivity of the benzonitrile scaffold in nucleophilic aromatic substitution reactions. Researchers also utilize it to develop advanced materials with tailored electronic properties. The hydroxyl group allows for further functionalization via etherification or esterification, expanding its utility in medicinal chemistry.

Safety and Hazards

GHS Hazard Statements

• H301 (40%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (40%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (60%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H331 (40%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H332 (60%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (60%): 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. 3 (40%)
• Acute Tox. 4 (60%)
• Acute Tox. 3 (40%)
• Acute Tox. 4 (60%)
• Skin Irrit. 2 (80%)
• Eye Irrit. 2 (80%)
• Acute Tox. 3 (40%)
• Acute Tox. 4 (60%)
• STOT SE 3 (60%)

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