Description

4-Chloro-3-nitrobenzonitrile (CAS No. 939-80-0) is a high-purity aromatic nitrile compound with the molecular formula C₇H₃ClN₂O₂. This yellow crystalline solid is a versatile intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. Its unique structure, featuring both chloro and nitro substituents on the benzonitrile scaffold, enables selective functionalization for complex molecule construction. With a molecular weight of 182.56 g/mol, this compound is characterized by excellent stability under standard storage conditions. Our product is rigorously tested to ensure ≥98% purity (HPLC) and is supplied in sealed containers to maintain integrity. Ideal for research-scale reactions, cross-coupling processes, and heterocycle formation.

Properties

• CAS Number: 939-80-0
• Complexity: 229
• IUPAC Name: 4-chloro-3-nitro-benzonitrile
• InChI: InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
• InChI Key: XBLPHYSLHRGMNW-UHFFFAOYSA-N
• Exact Mass: 181.9883050
• Molecular Formula: C7H3ClN2O2
• Molecular Weight: 182.56
• SMILES: C1=CC(=C(C=C1C#N)[N+](=O)[O-])Cl
• Topological: 69.6
• Monoisotopic Mass: 181.9883050
• Synonyms: 4-Chloro-3-nitrobenzonitrile, 939-80-0, BENZONITRILE, 4-CHLORO-3-NITRO-, 4-Chlor-3-nitrobenzonitril, BRN 1639111, 4-Chlor-3-nitrobenzonitril [Czech], EINECS 213-364-2, DTXSID50239868, DTXCID00162359, 213-364-2, 3-Nitro-4-chlorobenzonitrile, 4-Chloro-3-nitro-benzonitrile, MFCD00016987, CHEMBL54162, 4-chloro-3-nitrobenzenecarbonitrile, 2-Chloro-5-cyanonitrobenzene, LN9NCA5P2M, SCHEMBL6463, 4-chloro-3-nitrobenzonitril, 4-chloro-3-nitro-benzonitril, 3-nitro-4-chloro-benzonitrile, 4-chloro-3-nitro benzonitrile, SCHEMBL17347334, 2-chloro-5-cyano-1-nitrobenzene, CS-D1140, 4-Chloro-3-nitrobenzonitrile, 97%, BDBM50101954, SBB055438, STK417952, TD1133, AKOS000427999, DS-1107, FC02229, AC-23870, SY005842, DB-023159, ST4015800, EU-0050984, NS00039831, EN300-18076, SR-01000510901, SR-01000510901-1, Z57151919, InChI=1/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3

Application

4-Chloro-3-nitrobenzonitrile serves as a key precursor in pharmaceutical synthesis, particularly for angiotensin II receptor antagonists. The compound’s reactive sites enable sequential nucleophilic aromatic substitution reactions, making it valuable for constructing polyfunctionalized aromatic systems. Researchers utilize it in Suzuki-Miyaura couplings to create biaryl intermediates for drug discovery. In materials science, it contributes to the development of liquid crystals and nonlinear optical materials through its transformable cyano and nitro groups.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (97.9%)

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