Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C10H9F3O3/c1-9(16,8(14)15)6-3-2-4-7(5-6)10(11,12)13/h2-5,16H,1H3,(H,14,15)
SMILES OC(=O)C(c1cccc(c1)C(F)(F)F)(O)C
InChI Key XFZJIHDLEUDRJM-UHFFFAOYSA-N
Molecular Formula C10H9F3O3
Exact Mass 234.172 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XFZJIHDLEUDRJM-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/XFZJIHDLEUDRJM-UHFFFAOYSA-N/CHMO0000595
Version
Author Elena Foitzik
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:03:47.718669
MetadataModified 2025-01-29T15:57:38.237215
MetadataPublished 2024-10-08
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : X25298-DMSO

Date : 20241004

Start time : 2.32 h

Instrument : spect

Label : EF-1164

ID : 327584

Solvent : DMSO

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : X25298-CDCl3

Date : 20241002

Start time : 21.16 h

Instrument : spect

Label : EF-1164

ID : 327584

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
36560599 eMolecules
MCULE-7946017510 Mcule
SCHEMBL14815251 SureChEMBL
54594624 PubChem
The data in this table is sourced from UniChem at EBI.