Description

(3,4-Difluorophenyl)acetonitrile (CAS No. 658-99-1) is a high-purity organic compound with the molecular formula C₈H₅F₂N and IUPAC name 2-(3,4-difluorophenyl)acetonitrile. This versatile nitrile derivative features a difluorophenyl moiety, making it a valuable intermediate in pharmaceutical, agrochemical, and materials science research. Its unique structure enables applications in cross-coupling reactions, heterocyclic synthesis, and as a precursor for bioactive molecules. Our product is rigorously tested to ensure ≥98% purity (GC), with low levels of impurities and residual solvents. Supplied in amber glass vials under inert atmosphere to ensure stability, it is ideal for sensitive synthetic workflows. Synonyms include EINECS 211-528-8 and DTXSID10215986.

Properties

• CAS Number: 658-99-1
• Complexity: 172
• IUPAC Name: 2-(3,4-difluorophenyl)acetonitrile
• InChI: InChI=1S/C8H5F2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
• InChI Key: GNPYERUNJMDEFQ-UHFFFAOYSA-N
• Exact Mass: 153.03900549
• Molecular Formula: C8H5F2N
• Molecular Weight: 153.13
• SMILES: C1=CC(=C(C=C1CC#N)F)F
• Topological: 23.8
• Monoisotopic Mass: 153.03900549
• Synonyms: 658-99-1, (3,4-Difluorophenyl)acetonitrile, EINECS 211-528-8, DTXSID10215986, DTXCID40138477, 211-528-8, 3,4-Difluorophenylacetonitrile, 2-(3,4-difluorophenyl)acetonitrile, 3,4-Difluorobenzyl cyanide, Benzeneacetonitrile, 3,4-difluoro-, MFCD00009974, 2-(3,4-difluorophenyl)ethanenitrile, SCHEMBL435376, 3,4-difluorophenyl acetonitrile, (3,4-difluoro-phenyl)-acetonitrile, SBB006630, 3,4-Difluorophenylacetonitrile, 98%, AKOS005207087, 2-(3,4-difluoro-phenyl)-acetonitrile, AC-9789, CS-W008405, FD70744, PS-8907, SY016893, DB-024201, NS00042713, ST50824386, EN300-76118, Z1187714535

Application

(3,4-Difluorophenyl)acetonitrile serves as a key building block in medicinal chemistry for the synthesis of fluorinated analogs of biologically active compounds. It is widely used in Suzuki-Miyaura and other palladium-catalyzed cross-coupling reactions to introduce the 3,4-difluorophenyl motif. Researchers also employ it in the preparation of fluorinated heterocycles, such as indoles and pyrazoles, for drug discovery programs targeting CNS and inflammatory diseases.

Safety and Hazards

GHS Hazard Statements

• H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (97.8%): 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 (97.8%): 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 (97.8%)
• Acute Tox. 4 (97.8%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (97.8%)
• 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.