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/C9H9Cl2NO/c1-6-7(11)3-2-4-8(6)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
SMILES ClCC(=O)Nc1cccc(c1C)Cl
InChI Key QJZOMYDYUYMZGL-UHFFFAOYSA-N
Molecular Formula C9H9Cl2NO
Exact Mass 218.080 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QJZOMYDYUYMZGL-UHFFFAOYSA-N/NMR/1H/CDCl3/250
License URL
Source https://www.chemotion-repository.net/inchikey/QJZOMYDYUYMZGL-UHFFFAOYSA-N/NMR/1H/CDCl3/250
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:43:37.113206
MetadataModified 2024-09-07T12:08:56.907434
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-9857698332 Mcule
MolPort-000-648-803 MolPort
99585-94-1 ACToR
440143 eMolecules
SCHEMBL4003436 SureChEMBL
226000 PubChem
ZINC000000063637 ZINC
DTXSID90280218 EPA CompTox Dashboard
245643 Brenda
The data in this table is sourced from UniChem at EBI.