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(E)-N-(4-bromophenyl)-1-(1H-pyrrol-2-yl)methanimine
No full textThis 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/C11H9BrN2/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h1-8,13H/b14-8+, and canonical SMILES descriptor[cheminf_000007]: Brc1ccc(cc1)/N=C/c1ccc[nH]1, and by the IUPAC name[cheminf_000107]: .
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-36948
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 106.0 (°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: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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
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 Investigation
19F nuclear magnetic resonance spectroscopy (19F NMR) ()
No full textdataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
19F NMR (376 MHz, ppm) δ = -61.93
1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
No full textdataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC
1H nuclear magnetic resonance spectroscopy (1H NMR) ()
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.33 (s, 1H, L), 7.53 (dd, J = 1.5 Hz, J = 7.8 Hz, 2H, Xantphos), 7.20 (m, 8H, Xantphos), 7.13–7.07 (m, 12H, Xantphos), 7.01 (t, J = 7.7 Hz, 2H, Xantphos), 6.88 (d, J = 3.5 Hz, 1H, L), 6.69–6.67 (m, 3H, L), 6.60 (d, J = 8.1 Hz, 2H, Xantphos), 6.47–6.43 (m, 2H, Xantphos), 6.22 (dd, J = 1.3 Hz, J = 3.4 Hz, 1H, L), 2.15 (s, 3H, L), 1.80 (s, 3H, Xantphos), 1.71 (s, 3H, Xantphos). Impurities: 5% of impurities due to DCM (5.32 ppm) and water (1.54 ppm). The yield was adjusted accordingly
heteronuclear multiple bond coherence (HMBC) (4-(4-chlorophenyl)-2,6-dipyridin-2-ylpyridine)
No full textdataset for heteronuclear multiple bond coherence (HMBC
distortionless enhancement with polarization transfer (DEPT) (4-(4-chlorophenyl)-2,6-dipyridin-2-ylpyridine)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
heteronuclear single quantum coherence (HSQC) (1,2,4-trihydroxyanthracene-9,10-dione)
No full textdataset for heteronuclear single quantum coherence (HSQC
1H nuclear magnetic resonance spectroscopy (1H NMR) ((3-hydroxy-5-methylphenyl) acetate)
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 6.48–6.46 (m, 2H), 6.36 (t, J = 1.7 Hz, 1H), 5.65 (br.s, 1H), 2.28 (s, 3H), 2.27 (s, 3H)
distortionless enhancement with polarization transfer (DEPT) (2-(4-methoxyphenyl)pyridine)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (4-chlorobenzaldehyde)
No full textdataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC