Description

3,4-Difluorobenzonitrile (CAS No. 64248-62-0) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₇H₃F₂N. This specialty chemical is widely utilized in pharmaceutical synthesis, agrochemical development, and advanced material research due to its unique electronic and steric properties. The compound features two fluorine atoms at the 3- and 4-positions of the benzonitrile ring, enhancing its reactivity in cross-coupling reactions and serving as a versatile building block for heterocyclic frameworks. Available in >98% purity (GC), it is supplied as a white to off-white crystalline powder with excellent shelf stability under recommended storage conditions (2-8°C in inert atmosphere). Suitable for use in Grignard reactions, nucleophilic substitutions, and as a precursor for liquid crystal materials. MSDS and analytical certificates (HPLC, NMR) are available upon request.

Properties

• CAS Number: 64248-62-0
• Complexity: 160
• IUPAC Name: 3,4-difluorobenzonitrile
• InChI: InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
• InChI Key: BTBFCBQZFMQBNT-UHFFFAOYSA-N
• Exact Mass: 139.02335542
• Molecular Formula: C7H3F2N
• Molecular Weight: 139.10
• SMILES: C1=CC(=C(C=C1C#N)F)F
• Topological: 23.8
• Monoisotopic Mass: 139.02335542
• Synonyms: 3,4-Difluorobenzonitrile, 64248-62-0, Benzonitrile, 3,4-difluoro-, EINECS 264-751-8, BTBFCBQZFMQBNT-UHFFFAOYSA-, DTXSID00214463, DTXCID00136954, 264-751-8, btbfcbqzfmqbnt-uhfffaoysa-n, inchi=1/c7h3f2n/c8-6-2-1-5(4-10)3-7(6)9/h1-3h, 4-Cyano-1,2-difluorobenzene, MFCD00011666, 3,4-difluorobenzenecarbonitrile, 3,4 difluorobenzonitrile, 3,4-difluoro-benzonitrile, 4-fluoro-3-fluorobenzonitrile, SCHEMBL229147, SCHEMBL17110588, 3,4-Difluorobenzonitrile, 98%, CK2139, SBB058308, STL169026, AKOS005254280, AC-4061, CS-W020712, PS-9075, DB-024186, NS00053400, ST51016204, EN300-43934

Application

3,4-Difluorobenzonitrile serves as a key intermediate in the synthesis of bioactive molecules, including kinase inhibitors and antimicrobial agents. Its electron-withdrawing fluorines enhance reactivity in palladium-catalyzed coupling reactions for pharmaceutical scaffolds. The compound is also employed in agrochemical research for developing novel herbicides and pesticides. Additionally, it finds use in materials science for creating fluorinated liquid crystals and polymers with tailored dielectric properties.

Safety and Hazards

GHS Hazard Statements

• H302 (92.2%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (92.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (92.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (94.1%): 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 (92.2%)
• Acute Tox. 4 (92.2%)
• Skin Irrit. 2 (98%)
• Eye Irrit. 2 (98%)
• Acute Tox. 4 (92.2%)
• STOT SE 3 (94.1%)

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