Computationally Evaluate Self-Reactivity Hazards

Over the years organic chemists have synthesized millions of compounds. The original synthesis is frequently carried out on a very small scale, often less than a gram. On this scale, self-reactivity is usually not a serious concern. When the compound proves to have interesting properties it may be prepared in larger quantities. Self-reactivity hazards as well as toxicity, flammability and other hazards must then be assessed with increasing rigor as scale-up continues. In this publication is described a method that rates the tendency of new compounds to self-explode, without the need for performing extensive laboratory tests.

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