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/C9H7F3O3/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4,13H,1H3
SMILES COC(=O)c1ccc(cc1O)C(F)(F)F
InChI Key IRELIHAAUCMEDQ-UHFFFAOYSA-N
Molecular Formula C9H7F3O3
Exact Mass 220.145 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IRELIHAAUCMEDQ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/IRELIHAAUCMEDQ-UHFFFAOYSA-N/CHMO0000593
Version
Author Irina Balova
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T01:02:30.899856
MetadataModified 2024-09-08T01:02:30.899862
MetadataPublished 2023-06-02
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
2060358 eMolecules
345-28-8 ACToR
SCHEMBL422201 SureChEMBL
ZINC000000295772 ZINC
DTXSID80325142 EPA CompTox Dashboard
349235 PubChem
The data in this table is sourced from UniChem at EBI.