Description

3-Chloro-5-fluorobenzonitrile (CAS No. 327056-73-5) 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. The compound features both chloro and fluoro substituents on the benzene ring, offering unique electronic and steric properties for regioselective reactions. Its nitrile group serves as a reactive handle for further functionalization, including hydrolysis to carboxylic acids or reduction to primary amines. Supplied as a white to off-white crystalline solid, this reagent is characterized by excellent batch-to-batch consistency (>98% purity by HPLC) and is packaged under inert atmosphere to ensure long-term stability. Ideal for cross-coupling reactions, heterocycle synthesis, and medicinal chemistry applications.

Properties

• CAS Number: 327056-73-5
• Complexity: 162
• IUPAC Name: 3-chloro-5-fluoro-benzonitrile
• InChI: InChI=1S/C7H3ClFN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
• InChI Key: GIKLRWNRBOLRDV-UHFFFAOYSA-N
• Exact Mass: 154.9938050
• Molecular Formula: C7H3ClFN
• Molecular Weight: 155.55
• SMILES: C1=C(C=C(C=C1F)Cl)C#N
• Topological: 23.8
• Monoisotopic Mass: 154.9938050
• Synonyms: 3-Chloro-5-fluorobenzonitrile, 327056-73-5, DTXSID80370531, DTXCID60321566, 627-695-9, MFCD03407967, 3-chloro-5-fluoro benzonitrile, Benzonitrile, 3-chloro-5-fluoro-, 3-chloro-5-fluoro-benzonitrile, 5-chloro-3-fluorobenzenecarbonitrile, SCHEMBL546136, 3-fluoro-5-chloro-benzonitrile, SCHEMBL1708531, 5-Fluoro-3-chloro-benzonitrile, SCHEMBL28219061, GIKLRWNRBOLRDV-UHFFFAOYSA-N, BBL100883, CL8190, SBB064404, STL554677, 3-Chloro-5-fluorobenzonitrile, 97%, AKOS005255734, AC-4045, CS-W010923, DS-1194, PS-8861, SY020841, DB-030917, EN300-215026

Application

3-Chloro-5-fluorobenzonitrile serves as a key intermediate in the synthesis of active pharmaceutical ingredients (APIs), particularly for kinase inhibitors and CNS-targeting compounds. Its halogen substituents enable efficient Suzuki-Miyaura and Buchwald-Hartwig coupling reactions in drug discovery. The compound is also employed in material science for developing liquid crystals and organic semiconductors. Researchers utilize its nitrile group for constructing pyrimidine and triazine heterocycles in agrochemical development.

Safety and Hazards

GHS Hazard Statements

• H302 (11.6%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (11.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (11.6%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (11.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501

Hazard Classes and Categories

• Acute Tox. 4 (11.6%)
• Acute Tox. 4 (11.6%)
• Skin Irrit. 2 (11.6%)
• Eye Irrit. 2A (100%)
• Acute Tox. 4 (11.6%)

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