Description

3-Chloro-4-fluorobenzonitrile (CAS No. 117482-84-5) is a high-purity aromatic nitrile compound with the molecular formula C₇H₃ClFN. This halogenated benzonitrile derivative is a versatile building block in organic synthesis, particularly in pharmaceutical and agrochemical research. Its unique structure, featuring both chloro and fluoro substituents on the benzene ring, makes it a valuable intermediate for cross-coupling reactions, nucleophilic substitutions, and cyclization processes. The compound is supplied as a white to off-white crystalline powder with a purity of ≥98% (GC), ensuring consistent performance in demanding applications. Proper storage under inert conditions is recommended to maintain stability.

Properties

• CAS Number: 117482-84-5
• Complexity: 162
• IUPAC Name: 3-chloro-4-fluoro-benzonitrile
• InChI: InChI=1S/C7H3ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
• InChI Key: VAHXXQJJZKBZDX-UHFFFAOYSA-N
• Exact Mass: 154.9938050
• Molecular Formula: C7H3ClFN
• Molecular Weight: 155.55
• SMILES: C1=CC(=C(C=C1C#N)Cl)F
• Topological: 23.8
• Monoisotopic Mass: 154.9938050
• Synonyms: 3-Chloro-4-fluorobenzonitrile, 117482-84-5, DTXSID10151794, DTXCID8074285, 628-619-7, vahxxqjjzkbzdx-uhfffaoysa-n, Benzonitrile, 3-chloro-4-fluoro-, MFCD00015431, 3-chloro-4-fluorobenzenecarbonitrile, 3-Chloro-4-fluoro-benzonitrile, 3-chloro-4-florobenzonitrile, 3-chloro,4-fluorobenzonitrile, 3-Chloro4-fluorobenzo-nitrile, SCHEMBL233380, 3-chloro-4-fluoro benzonitrile, 3-Chloro-4-fluorobenzo-nitrile, SBB063624, 3-Chloro-4-fluorobenzonitrile, 99%, AKOS005063945, AC-4044, CS-W010922, PS-8855, DB-023702, C2081, ST50824524, EN300-67638, F0001-0294, Z1082858332

Application

3-Chloro-4-fluorobenzonitrile serves as a key intermediate in the synthesis of active pharmaceutical ingredients (APIs) and specialty chemicals. It is particularly useful in palladium-catalyzed coupling reactions for constructing complex heterocyclic systems. Researchers employ this compound in the development of fluorinated liquid crystals and advanced materials with tailored electronic properties. Its dual halogen functionality allows selective derivatization in medicinal chemistry programs targeting CNS and antimicrobial agents.

Safety and Hazards

GHS Hazard Statements

• H302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (12.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (85.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (95.8%): 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+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. 4 (95.8%)
• Acute Tox. 3 (12.5%)
• Acute Tox. 4 (85.4%)
• Skin Irrit. 2 (97.9%)
• Eye Irrit. 2 (97.9%)
• Acute Tox. 4 (95.8%)
• STOT SE 3 (87.5%)

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