# Crystal structure and Hirshfeld surface analysis of 4-allyl-2-meth-oxy-6-nitro-phenol.
> 4-アリル-2-メトキシ-6-ニトロフェノールの結晶構造およびHirshfeld表面解析


## Abstract

The title compound, synthesized by nitration of eugenol (4-allyl-2-methoxyphenol) using a nitric acid/sulfuric acid mixture, has an asymmetric unit comprising three geometrically similar independent molecules. Intramolecular hydrogen bonding between the hydroxyl and nitro groups generates an S(6) ring motif in each molecule. Crystal cohesion is maintained through intermolecular C-H···O hydrogen bonds and π-π stacking interactions between aromatic rings, with centroid-to-centroid distances ranging from 3.6583(17) to 4.0624(16) Å. Hirshfeld surface analysis combined with two-dimensional fingerprint plots identifies H···H (39.6%), O···H/H···O (37.7%), C···H/H···C (12.5%), and C···C (4.0%) contacts as the dominant contributors to crystal packing.

## Bibliographic

- **Authors**: El Ghallab Y, Derfoufi S, Ketatni EM, Saadi M, El Ammari L
- **Journal**: Acta Crystallogr E Crystallogr Commun
- **Year**: 2020 (2020-03-01)
- **PMID**: [32148895](https://pubmed.ncbi.nlm.nih.gov/32148895/)
- **DOI**: [10.1107/S2056989020002601](https://doi.org/10.1107/S2056989020002601)
- **PMC**: [PMC7057379](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7057379/)
- **Study type**: other
- **Delivery route**: not specified
- **Effect reported**: not assessed

## Delivery context

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

## Safety notes

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

See also:
- [Inhalation concentration and LFL / UFL](https://h2-papers.org/en/safety-notes/inhalation-concentration)
- [Consumer Affairs Agency accident cases](https://h2-papers.org/en/safety-notes/accident-cases)

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> **Cite as**: H2 Papers — PMID 32148895. https://h2-papers.org/en/papers/32148895
> **Source**: PubMed PMID [32148895](https://pubmed.ncbi.nlm.nih.gov/32148895/)