Description

3-Fluoro-4-hydroxybenzonitrile (CAS: 405-04-9) is a high-purity fluorinated aromatic compound with the molecular formula C₇H₄FNO. This fine chemical features a hydroxy group and a nitrile functionality on a benzene ring, substituted with a fluorine atom at the meta position. It is an essential intermediate in pharmaceutical synthesis, agrochemical development, and advanced material research. The compound is supplied as a white to off-white crystalline powder with a purity of ≥98% (HPLC), ensuring consistency for demanding applications. Its unique structure makes it valuable for coupling reactions, electrophilic substitutions, and as a precursor for heterocyclic scaffolds. Proper storage conditions (2-8°C, inert atmosphere) are recommended to maintain stability.

Properties

• CAS Number: 405-04-9
• Complexity: 162
• IUPAC Name: 3-fluoro-4-hydroxy-benzonitrile
• InChI: InChI=1S/C7H4FNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
• InChI Key: DPSSSDFTLVUJDH-UHFFFAOYSA-N
• Exact Mass: 137.027691913
• Molecular Formula: C7H4FNO
• Molecular Weight: 137.11
• SMILES: C1=CC(=C(C=C1C#N)F)O
• Topological: 44
• Monoisotopic Mass: 137.027691913
• Synonyms: 3-Fluoro-4-hydroxybenzonitrile, 405-04-9, 4-cyano-2-fluorophenol, DTXSID90382367, DTXCID70333392, 609-838-7, MFCD00215834, 3-fluoro-4-hydroxybenzenecarbonitrile, Benzonitrile, 3-fluoro-4-hydroxy-, 3-fluoro-4-hydroxy-benzonitrile, 4-cyano-2-fluoro phenol, SCHEMBL200168, SCHEMBL8731805, 4-CYANO-2-FLLUOROPHENOl, DPSSSDFTLVUJDH-UHFFFAOYSA-N, SBB059246, STL450321, AKOS005257724, AC-4071, CS-W002523, DS-1510, FF64145, PS-9100, SB74070, SY014168, 3-Fluoro-4-hydroxybenzonitrile, AldrichCPR, DB-028487, F0638, ST51044336, EN300-68178

3-Fluoro-4-hydroxybenzonitrile serves as a versatile building block in medicinal chemistry for the synthesis of kinase inhibitors and bioactive molecules. It is employed in agrochemical research to develop novel herbicides with enhanced selectivity. The compound’s nitrile group facilitates further functionalization via hydrolysis or reduction, while the fluorine atom improves metabolic stability in drug candidates. Researchers also utilize it in material science for designing liquid crystals and specialty polymers.

Safety and Hazards

GHS Hazard Statements

• H301+H311+H331 (12.5%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (25%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (75%): 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]
• H331 (25%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H332 (75%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (87.5%): 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 (25%)
• Acute Tox. 4 (75%)
• Acute Tox. 3 (25%)
• Acute Tox. 4 (75%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 3 (25%)
• Acute Tox. 4 (75%)
• STOT SE 3 (87.5%)

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