Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H7ClFNO/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5H2,(H,11,12)
SMILES ClCC(=O)Nc1ccc(cc1)F
InChI Key JDAWWCJBFPBHFL-UHFFFAOYSA-N
Molecular Formula C8H7ClFNO
Exact Mass 187.599 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JDAWWCJBFPBHFL-UHFFFAOYSA-N/NMR/13C/CDCl3/100.1
License URL
Source https://www.chemotion-repository.net/inchikey/JDAWWCJBFPBHFL-UHFFFAOYSA-N/NMR/13C/CDCl3/100.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • 2-chloro-N-(4-fluorophenyl)acetamide
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-9099390304 Mcule
    532065 PubChem
    351-04-2 ACToR
    SCHEMBL1193345 SureChEMBL
    PD139253 ProbesDrugs
    16337370 PubChem: Thomson Pharma
    440175 eMolecules
    J1.589.939E Nikkaji
    ZINC000000128576 ZINC
    DTXSID70336303 EPA CompTox Dashboard
    JODQEZ CCDC
    CB2282833 ChemicalBook
    CHEMBL3334596 ChEMBL
    The data in this table is sourced from UniChem at EBI.