Description

2-Chloro-6-fluorobenzonitrile (CAS No. 668-45-1) is a high-purity halogenated benzonitrile derivative widely utilized in pharmaceutical and agrochemical research. This compound, with the molecular formula C₇H₃ClFN, features a chloro- and fluoro-substituted aromatic ring coupled with a nitrile functional group, making it a versatile intermediate for synthetic chemistry applications. Its precise molecular structure enables selective reactivity in cross-coupling reactions, nucleophilic substitutions, and cyclization processes. Available in >98% purity (HPLC), this product is rigorously tested for consistency, ensuring optimal performance in lab-scale and industrial applications. Packaged under inert conditions to enhance stability, it is ideal for researchers developing novel bioactive compounds or advanced materials.

Properties

• CAS Number: 668-45-1
• Complexity: 162
• IUPAC Name: 2-chloro-6-fluoro-benzonitrile
• InChI: InChI=1S/C7H3ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
• InChI Key: XPTAYRHLHAFUOS-UHFFFAOYSA-N
• Exact Mass: 154.9938050
• Molecular Formula: C7H3ClFN
• Molecular Weight: 155.55
• SMILES: C1=CC(=C(C(=C1)Cl)C#N)F
• Topological: 23.8
• Monoisotopic Mass: 154.9938050
• Physical Description: Crystalline powder;
• Synonyms: 2-Chloro-6-fluorobenzonitrile, 668-45-1, Benzonitrile, 2-chloro-6-fluoro-, EINECS 211-571-2, DTXSID70216919, DTXCID50139410, 211-571-2, 2-Fluoro-6-chlorobenzonitrile, MFCD00001780, 2-Chloro-6-fluorobenzonitrile, 98%, 2-chloro-6-fluoro-benzonitrile, 3Q73QG9GNL, 2-Chloro-6-fluorocyanobenzene, SCHEMBL186023, SCHEMBL5327680, SCHEMBL27986202, BCP21920, 2-chloro-6-fluorobenzenecarbonitrile, 6-chloro-2-fluorobenzenecarbonitrile, SBB042501, STL169378, 2-Chloro-6-fluorobenzoic acid nitrile, AKOS000120932, AC-4042, CS-W020582, PS-8857, DB-020878, NS00042351, ST45027560, EN300-18322, Z57900338, 2-Chloro-6-fluorobenzonitrile, purum, >=98.0% (GC), F0001-1772, InChI=1/C7H3ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3

Application

2-Chloro-6-fluorobenzonitrile serves as a key building block in the synthesis of pharmaceuticals, particularly for constructing heterocyclic scaffolds in drug discovery. It is employed in agrochemical research to develop herbicides and pesticides due to its halogenated aromatic structure. The compound also finds use in material science for creating specialized polymers and liquid crystals.

Safety and Hazards

GHS Hazard Statements

• H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (12.8%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (87.2%): 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 (95.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (87.2%): 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 (95.7%)
• Acute Tox. 3 (12.8%)
• Acute Tox. 4 (87.2%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (95.7%)
• STOT SE 3 (87.2%)

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