Dataset

19F nuclear magnetic resonance spectroscopy (19F NMR)

dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H4ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H
SMILES ClC(=O)c1ccc(cc1)C(F)(F)F
InChI Key OXZYBOLWRXENKT-UHFFFAOYSA-N
Exact Mass 208.565 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OXZYBOLWRXENKT-UHFFFAOYSA-N/CHMO0000597
License URL
Source https://www.chemotion-repository.net/inchikey/OXZYBOLWRXENKT-UHFFFAOYSA-N/CHMO0000597
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:00:08.332950
MetadataModified 2024-09-23T09:20:21.980845
MetadataPublished 2023-11-22
Field Value
Measurement Technique 19F nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : CCP-2163

Date : 20231122

Start time : 0.37 h

Instrument : spect

Label : CCP-2045

ID : 139283

Solvent : DMSO

Data-Source Molecule ID Data-Source
20209392 NMRShiftDB
67607 PubChem
491744 eMolecules
SCHEMBL68177 SureChEMBL
329-15-7 ACToR
14969229 PubChem: Thomson Pharma
CB9762316 ChemicalBook
J193.755C Nikkaji
ZINC000001847577 ZINC
MCULE-6622482534 Mcule
DTXSID6059817 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.