Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C11H9F3O4/c1-17-9(15)6-3-7(10(16)18-2)5-8(4-6)11(12,13)14/h3-5H,1-2H3
SMILES COC(=O)c1cc(cc(c1)C(F)(F)F)C(=O)OC
InChI Key JIIRKRJNBBUTBR-UHFFFAOYSA-N
Molecular Formula C11H9F3O4
Exact Mass 262.182 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JIIRKRJNBBUTBR-UHFFFAOYSA-N/NMR/1H/CDCl3/400
License URL
Source https://www.chemotion-repository.net/inchikey/JIIRKRJNBBUTBR-UHFFFAOYSA-N/NMR/1H/CDCl3/400
Version
Author Andreas Hafner
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T23:43:20.239565
MetadataModified 2024-09-07T13:01:16.412683
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL475762 SureChEMBL
57496009 PubChem
ZINC000097757159 ZINC
J3.040.310J Nikkaji
The data in this table is sourced from UniChem at EBI.