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Short-RInChIKey=SA-FUHFF-UHFFFADPSC-GJCGJBZILF-UHFFFADPSC-NUHFF-NPZJK-NUHFF-ZZZ
No full text(E)-1-(1H-Pyrrol-2-yl)-N-(4-(trifluoromethyl)phenyl)methanimine (144 mg, 606 μmol, 1.20 equiv) was deprotonated using a stoichiometric amount of tBuOK (68.0 mg, 606 μmol, 1.20 equiv) in 5 mL of dry DCM under Ar Atmosphere. The reaction was stirred for four hours, then the mixture was transferred to a solution containing CuCl (50.0 mg, 505 μmol, 1.00 equiv) and DPEPhos (272 mg, 505 μmol, 1.00 equiv) in 3 mL of dry DCM. The solution rapidly changed color to dark orange and KCl started to precipitate. The reaction was stirred at 20 °C for 18 hours, then the salt was filtered off, and the solvent was evaporated under reduced pressure to afford an oil that was treated with 5 mL of pentane. The product was filtered off, washed with 2x5 mL of pentane and dried in vacuo to afford a dark yellow solid (365 mg, 413 μmol, 82% yield)
attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
No full textdataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
IR (ATR, ṽ) = 3125 (m), 3111 (m), 3099 (m), 3078 (m), 3048 (m), 3026 (m), 2961 (m), 2919 (m), 2891 (m), 2847 (m), 2793 (w), 2738 (w), 2689 (w), 2679 (w), 2640 (w), 2636 (w), 2568 (w), 1615 (vs), 1594 (vs), 1570 (m), 1547 (s), 1503 (vs), 1479 (m), 1448 (m), 1417 (vs), 1402 (s), 1332 (m), 1307 (s), 1248 (w), 1213 (m), 1201 (s), 1174 (m), 1133 (vs), 1109 (m), 1092 (m), 1035 (vs), 975 (m), 962 (m), 942 (w), 894 (m), 871 (vs), 837 (m), 819 (vs), 792 (s), 738 (vs), 730 (vs), 714 (vs), 659 (s), 640 (m), 603 (s), 572 (m), 538 (vs), 514 (s), 483 (vs), 441 (m), 433 (w), 416 (m), 398 (s), 388 (m) cm–1
heteronuclear single quantum coherence (HSQC) (N,N,N',N'-tetramethylethane-1,2-diamine)
No full textdataset for heteronuclear single quantum coherence (HSQC
(3-acetoxy-4-acetyl-phenyl) acetate
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/C12H12O5/c1-7(13)11-5-4-10(16-8(2)14)6-12(11)17-9(3)15/h4-6H,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CC(=O)Oc1ccc(c(c1)OC(=O)C)C(=O)C, and by the IUPAC name[cheminf_000107]: (4-acetyl-3-acetyloxyphenyl) acetate.
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-39932
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
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:0000599 | correlation spectroscopy (COSY)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
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:0000601 | heteronuclear multiple bond coherence (HMBC)
CHMO:0000630 | infrared absorption spectroscopy (IR)
CHMO:0000470 | mass spectrometry (MS)
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
correlation spectroscopy (COSY) ((2-acetyl-3-acetyloxyphenyl) acetate)
No full textdataset for correlation spectroscopy (COSY
1H nuclear magnetic resonance spectroscopy (1H NMR) ()
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
1H NMR (500 MHz, DMSO-d6, ppm) δ = 9.06 (d, J = 1.4 Hz, 1H, HAr), 8.60 (dd, J = 6.6, 1.4 Hz, 1H, HAr), 8.05 (d, J = 6.5 Hz, 1H, HAr), 7.80–7.73 (m, 2H, HAr), 6.88–6.81 (m, 2H, HAr), 4.27 (s, 3H, CH3), 3.04 (s, 6H, CH3)
1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-ethynylpyridine)
No full textdataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC
1H--1H correlation spectroscopy (1H-1H COSY) (2-ethynylpyridine)
No full textdataset for 1H--1H correlation spectroscopy (1H-1H COSY
1-ethynyl-4-fluoro-benzene
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/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H, and canonical SMILES descriptor[cheminf_000007]: C#Cc1ccc(cc1)F, and by the IUPAC name[cheminf_000107]: 1-ethynyl-4-fluorobenzene.
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-39756
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
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
