Description

2,6-Dichloro-3-nitrobenzonitrile (CAS No. 5866-98-8) is a high-purity aromatic nitrile compound with the molecular formula C₇H₂Cl₂N₂O₂. This yellow crystalline solid is a versatile intermediate in organic synthesis, particularly in the development of agrochemicals, pharmaceuticals, and specialty chemicals. Its unique structure, featuring both electron-withdrawing nitro and cyano groups alongside chlorine substituents, makes it a valuable precursor for nucleophilic substitution and cross-coupling reactions. Packaged under inert gas to ensure stability, this compound is rigorously tested via GC/MS, HPLC, and ¹H/¹³C NMR to guarantee ≥98% purity. Suitable for research-scale applications and process optimization in controlled environments.

Properties

• CAS Number: 5866-98-8
• Complexity: 257
• IUPAC Name: 2,6-dichloro-3-nitro-benzonitrile
• InChI: InChI=1S/C7H2Cl2N2O2/c8-5-1-2-6(11(12)13)7(9)4(5)3-10/h1-2H
• InChI Key: NSKVWZIEYFSHIM-UHFFFAOYSA-N
• Exact Mass: 215.9493327
• Molecular Formula: C7H2Cl2N2O2
• Molecular Weight: 217.01
• SMILES: C1=CC(=C(C(=C1[N+](=O)[O-])Cl)C#N)Cl
• Topological: 69.6
• Monoisotopic Mass: 215.9493327
• Synonyms: 2,6-dichloro-3-nitrobenzonitrile, 5866-98-8, DTXSID80403535, DTXCID10354389, 678-753-5, 2,6-dichloro-3-nitrobenzenecarbonitrile, MFCD00051513, Benzonitrile, 2,?6-?dichloro-?3-?nitro-, Benzonitrile, 2,6-dichloro-3-nitro-, SCHEMBL894816, NSKVWZIEYFSHIM-UHFFFAOYSA-N, 2,6-dichloro-3-nitro-benzonitrile, SBB095345, AKOS005070732, FD55123, PB48301, SY035368, DB-013981, CS-0099432, ST50826942, I11183, EN300-6740291, 5W-0330

Application

2,6-Dichloro-3-nitrobenzonitrile serves as a key intermediate in the synthesis of herbicides and fungicides, leveraging its reactive nitro and cyano groups for further functionalization. It is employed in Suzuki-Miyaura and Buchwald-Hartwig coupling reactions to construct complex heterocycles for pharmaceutical development. Researchers also utilize it as a scaffold in materials science for designing photoactive compounds and liquid crystals.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): 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 (100%): 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 (100%)
• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 4 (100%)
• STOT SE 3 (100%)

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