Description

2-Amino-5-bromo-3-methoxybenzonitrile (CAS No. 176718-54-0) is a high-purity organic compound with the molecular formula C₈H₇BrN₂O. This aromatic nitrile derivative features an amino group at the 2-position, a bromo substituent at the 5-position, and a methoxy group at the 3-position, making it a versatile intermediate for pharmaceutical and agrochemical synthesis. With a molecular weight of 227.06 g/mol, this compound is supplied as a crystalline solid with exceptional purity (>98%) to ensure consistent performance in research and industrial applications. Ideal for cross-coupling reactions, heterocycle formation, and as a precursor for biologically active molecules, it is rigorously tested via HPLC, NMR, and MS to meet the highest quality standards. Store in a cool, dry place under inert conditions to maintain stability.

Properties

• CAS Number: 176718-54-0
• Complexity: 200
• IUPAC Name: 2-amino-5-bromo-3-methoxy-benzonitrile
• InChI: InChI=1S/C8H7BrN2O/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-3H,11H2,1H3
• InChI Key: LTAUXXMHNXMZJB-UHFFFAOYSA-N
• Exact Mass: 225.97418
• Molecular Formula: C8H7BrN2O
• Molecular Weight: 227.06
• SMILES: COC1=CC(=CC(=C1N)C#N)Br
• Topological: 59
• Monoisotopic Mass: 225.97418
• Synonyms: 2-amino-5-bromo-3-methoxybenzonitrile, 176718-54-0, 858-659-2, MFCD22570412, SCHEMBL2658509, LTAUXXMHNXMZJB-UHFFFAOYSA-N, BS-53355, DB-392591, CS-0161447

Application

2-Amino-5-bromo-3-methoxybenzonitrile is a key building block in medicinal chemistry for the synthesis of kinase inhibitors and other therapeutic agents. Its reactive bromo and amino groups facilitate Suzuki-Miyaura and Buchwald-Hartwig couplings, enabling the construction of complex heterocycles. Researchers also employ it in the development of fluorescent dyes and agrochemical intermediates due to its electron-rich aromatic core.

Safety and Hazards

GHS Hazard Statements

• H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statements

• P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)

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