Description

4-Amino-3-bromo-5-nitrobenzonitrile (CAS No. 1239720-33-2) is a high-purity, synthetic organic compound with the molecular formula C₇H₄BrN₃O₂. This aromatic nitrile derivative features a strategically functionalized benzene ring with amino, bromo, and nitro substituents, making it a versatile intermediate for pharmaceutical, agrochemical, and materials science research. The compound is supplied as a crystalline solid with ≥95% purity (HPLC) and is rigorously tested for consistency, stability, and trace impurities. Ideal for use in cross-coupling reactions, heterocyclic synthesis, and as a building block for advanced molecular architectures. Packaged under inert gas in amber glass vials to ensure long-term stability and shipped with comprehensive analytical data (MS, ¹H/¹³C NMR, FTIR).

Properties

• CAS Number: 1239720-33-2
• Complexity: 256
• IUPAC Name: 4-amino-3-bromo-5-nitro-benzonitrile
• InChI: InChI=1S/C7H4BrN3O2/c8-5-1-4(3-9)2-6(7(5)10)11(12)13/h1-2H,10H2
• InChI Key: CXFJPTGXTQYIPO-UHFFFAOYSA-N
• Exact Mass: 240.94869
• Molecular Formula: C7H4BrN3O2
• Molecular Weight: 242.03
• SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)C#N
• Topological: 95.6
• Monoisotopic Mass: 240.94869
• Synonyms: 4-Amino-3-bromo-5-nitrobenzonitrile, 1239720-33-2, DTXSID50604895, DTXCID10555652, 816-710-6, Benzonitrile, 4-amino-3-bromo-5-nitro-, MFCD22383659, SCHEMBL7886443, PZB72033, AKOS016001188, PS-5212, DB-332011, CS-0188052, E76180

Application

4-Amino-3-bromo-5-nitrobenzonitrile serves as a key precursor in the synthesis of bioactive heterocycles, particularly in the development of kinase inhibitors and antimicrobial agents. Its electron-deficient aromatic system enables efficient participation in Buchwald-Hartwig aminations and Suzuki-Miyaura cross-coupling reactions. Researchers utilize this compound to construct complex polycyclic frameworks for drug discovery programs targeting inflammatory and oncological pathways.

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 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (50%): 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 (50%)
• Eye Irrit. 2A (50%)
• Acute Tox. 4 (100%)
• STOT SE 3 (50%)

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