(rac)-4-nitro[2.2]paracyclophane

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C16H15NO2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2, and canonical SMILES descriptor[cheminf_000007]: [O-]N+c1cc2CCc3ccc(CCc1cc2)cc3, and by the IUPAC name[cheminf_000107]: 5-nitrotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-39613 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 130.5 - 134.3 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000480 | electron ionisation mass spectrometry (EI-MS) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000604 | heteronuclear single quantum coherence (HSQC) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000599 | correlation spectroscopy (COSY) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations