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13C nuclear magnetic resonance spectroscopy (13C NMR) (prop-2-yn-1-amine)
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, Chloroform-d [77.2 ppm], ppm) δ = 85.0 (Cq), 70.4 (CH), 31.4 (CH2)
1H--1H correlation spectroscopy (1H-1H COSY) (1-ethynyl-4-fluorobenzene)
No full textdataset for 1H--1H correlation spectroscopy (1H-1H COSY
C30H16Cu6O22
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/3C9H6O6.2C2H4O2.6Cu/c3*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*1-2(3)4;;;;;;/h3*1-3H,(H,10,11)(H,12,13)(H,14,15);2*1H3,(H,3,4);;;;;;/q;;;;;;5*+1/p-7, and canonical SMILES descriptor[cheminf_000007]: [O-]C(=O)C.[O-]C(=O)C.[Cu][Cu]OC(=O)c1cc(cc(c1)C(=O)O[Cu][Cu]OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O)C(=O)O[Cu][Cu]OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O, 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-39527
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:0000156 | X-ray diffraction (XRD)
CHMO:0000225 | spectroscopic ellipsometry (SE)
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
C30H16Cu6O22
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/3C9H6O6.2C2H4O2.6Cu/c3*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*1-2(3)4;;;;;;/h3*1-3H,(H,10,11)(H,12,13)(H,14,15);2*1H3,(H,3,4);;;;;;/q;;;;;;5*+1/p-7, and canonical SMILES descriptor[cheminf_000007]: [O-]C(=O)C.[O-]C(=O)C.[Cu][Cu]OC(=O)c1cc(cc(c1)C(=O)O[Cu][Cu]OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O)C(=O)O[Cu][Cu]OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O, 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-39503
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:0000156 | X-ray diffraction (XRD)
CHMO:0000225 | spectroscopic ellipsometry (SE)
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
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-IHUUETIJAD-UHFFFADPSC-NUHFF-GUHFF-NUHFF-ZZZ
No full textEvery synthesis is carried out on a TX-60 6-axis robot from Stäubli in a glovebox under nitrogen atmosphere. From every synthesis two samples are produced. For the synthesis solutions of copper di-acetate monohydrate in 210 mL ethanol and trimesic acid in ethanol includng the modulator water (total volume 210 mL) are prepared separately via ultrasonication --> See Tab "SURMOF Reaction". During the synthesis, the functionalized substrates are subsequently immersed in different solutions in a fixed sequence --> see Tab "SURMOF Reaction". The concentrations of the starting materials A and B are applied in cycles 1 to 3. Subsequently the solutions are swapped immediately after cycle no 3 and the concentrations of starting materials C and D are applied during cycles 4 to 40. All together the synthesis comprises 40 cycles
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-IHUUETIJAD-UHFFFADPSC-NUHFF-GUHFF-NUHFF-ZZZ
No full textEvery synthesis is carried out on a TX-60 6-axis robot from Stäubli in a glovebox under nitrogen atmosphere. From every synthesis two samples are produced. For the synthesis solutions of copper di-acetate monohydrate in 210 mL ethanol and trimesic acid in ethanol includng the modulator water (total volume 210 mL) are prepared separately via ultrasonication --> See Tab "SURMOF Reaction". During the synthesis, the functionalized substrates are subsequently immersed in different solutions in a fixed sequence --> see Tab "SURMOF Reaction". The concentrations of the starting materials A and B are applied in cycles 1 to 3. Subsequently the solutions are swapped immediately after cycle no 3 and the concentrations of starting materials C and D are applied during cycles 4 to 40. All together the synthesis comprises 40 cycles
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-OGCOPTUVYR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ
No full textTo a solution of 3,6-diphenyl-9H-carbazole (100 mg, 313 μmol, 1.00 equiv) in acetic acid (10 mL) was added molecular bromine (210 mg, 67.8 μL, 1.31 mmol, 4.20 equiv). The reaction was stirred at 25 °C for 45 minutes. The solvent was removed under reduced pressure. The crude product was dissolved in ethyl acetate (50 mL) and the organic layer was washed with 1 M NaOH (2 x 30 mL) ,sat. NaHCO3 (30 mL) and dried over Na2SO4. The solvent was removed under reduced pressure. No further purification was necessary. 1,8-Dibromo-3,6-diphenyl-9H-carbazole was isolated as a colorless solid in 94% yield (141 mg, 0.296 mmol)