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(RS)-Dimethyl-ammonium 2-sec-butyl-4,6-dinitro-phenolate.

ABSTRACT: The title compound, C(2)H(8)N(+)·C(10)H(11)N(2)O(5) (-), is a highly toxic herbicide known as dinoseb. The sec-butyl group is disordered [occupancy ratio 0.828?(3):0.172?(3)], while the nitro group in the 6 position is twisted by 25° with respect to the ring plane. Pairs of -O(-)?H-N(+)-H?(-)O- bridges between phenolic O atoms generate eight-membered hydrogen-bonded rings.

SUBMITTER: Gorbitz CH

PROVIDER: S-EPMC2971071 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature

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(RS)-Dimethyl-ammonium 2-sec-butyl-4,6-dinitro-phenolate.

Görbitz Carl Henrik CH

Acta crystallographica. Section E, Structure reports online 20091003 Pt 11

The title compound, C(2)H(8)N(+)·C(10)H(11)N(2)O(5) (-), is a highly toxic herbicide known as dinoseb. The sec-butyl group is disordered [occupancy ratio 0.828 (3):0.172 (3)], while the nitro group in the 6 position is twisted by 25° with respect to the ring plane. Pairs of -O(-)⋯H-N(+)-H⋯(-)O- bridges between phenolic O atoms generate eight-membered hydrogen-bonded rings. ...[more]

PMID: 21578246

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