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4-chlorobenzaldehyde
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/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H, and canonical SMILES descriptor[cheminf_000007]: O=Cc1ccc(cc1)Cl, and by the IUPAC name[cheminf_000107]: 4-chlorobenzaldehyde.
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-37984
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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C 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
distortionless enhancement with polarization transfer (DEPT) (1-pyridin-2-ylethanone)
No full textdataset for distortionless enhancement with polarization transfer (DEPT)
13C NMR (100 MHz, Chloroform-d [77.2 ppm], ppm) δ = 149.0, 136.8, 127.1, 121.6, 25.8
13C nuclear magnetic resonance spectroscopy (13C NMR) ()
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 162.0 (d, J = 244.3 Hz, Cq), 150.4 (Cq), 147.8 (Cq), 145.8 (Cq), 139.5 (CH), 131.5 (d, J = 3.1 Hz, Cq), 130.3 (d, J = 8.5 Hz, CH, 2C), 126.6 (CH, 2C), 117.4 (CH), 117.0 (Cq), 115.6 (d, J = 21.6 Hz, CH, 2C), 112.2 (CH, 2C), 112.0 (Cq), 83.9 (Cq), 55.3 (CH2), 39.9 (CH3, 2C)
heteronuclear single quantum coherence (HSQC) (methyl 1-(5-methyl-1H-pyrazol-3-yl)triazole-4-carboxylate)
No full textdataset for heteronuclear single quantum coherence (HSQC
13C nuclear magnetic resonance spectroscopy (13C NMR) ()
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 154.0 (Cq), 151.1 (Cq), 147.2 (Cq), 143.0 (Cq), 133.1 (CH), 130.4 (CH), 125.4 (CH), 122.0 (CH), 91.9 (CH), 50.2 (CH), 47.3 (CH), 23.5 (CH3, 2C), 19.0 (CH3, 2C), 14.1 (CH3). Impurities: cyclohexane at 26.9 ppm
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 = 7.84 (s, 1H), 7.54–7.49 (m, 1H), 7.44–7.32 (m, 3H), 5.31 (s, 2H), 5.14 (sept, J = 6.8 Hz, 1H), 4.21 (q, J = 7.2 Hz, 2H), 4.01 (sept, J = 6.6 Hz, 1H), 1.30–1.23 (m, 15H)
heteronuclear multiple bond coherence (HMBC) ()
No full textdataset for heteronuclear multiple bond coherence (HMBC
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 = 8.39 (s, 1H), 8.00 (s, 1H), 7.92–7.89 (m, 2H), 7.47–7.43 (m, 2H), 7.39–7.34 (m, 1H), 4.57 (sept, J = 6.6 Hz, 1H), 1.59 (d, J = 6.6 Hz, 6H). Impurities: ethylacetate at 4.11 (q), 2.04 (s) and 1.25 (t)
mass spectrometry (MS) ()
No full textdataset for mass spectrometry (MS)
MS (EI, 70 eV, 220 °C), m/z (%): 383 (9) [M]+, 355 (12), 255 (22), 251 (17), 250 (100), 159 (17), 144 (12), 105 (58).HRMS–EI (C22H21N7) (m/z): [M]+ Calcd 383.1853; Found 383.1852
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-PIHYCVSEWQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ
No full textIn a vial, 3-azido-1-(4-methylbenzyl)-1H-pyrazole-4-carbonitrile (50.0 mg, 210 μmol, 1.00 equiv) was dissolved in THF (4.00 mL) and water (4.00 mL) (1:1) and copper;sulfate (6.70 mg, 42.0 μmol, 0.20 equiv), sodium ascorbate (41.6 mg, 210 μmol, 1.00 equiv) and 4-ethynyl-N,N-dimethylaniline (39.6 mg, 273 μmol, 1.30 equiv) were added. The reaction mixture was stirred at 50 °C for 16 hours. For workup, the reaction mixture was diluted in water and extracted three times with methylene chloride. The combined organic phases were washed with water and brine, dried over Na2SO4, filtered and the solvent was removed under reduced pressure