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/C14H12ClNO/c15-10-14(17)16-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
SMILES ClCC(=O)Nc1ccccc1c1ccccc1
InChI Key BDDDKTKNLZLTQD-UHFFFAOYSA-N
Molecular Formula C14H12ClNO
Exact Mass 245.704 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BDDDKTKNLZLTQD-UHFFFAOYSA-N/NMR/1H/CDCl3/250
License URL
Source https://www.chemotion-repository.net/inchikey/BDDDKTKNLZLTQD-UHFFFAOYSA-N/NMR/1H/CDCl3/250
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:50:17.105617
MetadataModified 2024-09-07T12:05:12.768269
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
CB3712814 ChemicalBook
J2.767.097K Nikkaji
MolPort-000-871-787 MolPort
SCHEMBL3172180 SureChEMBL
MCULE-8917258375 Mcule
838687 eMolecules
CHEMBL2164313 ChEMBL
1129350 PubChem
85850498 PubChem: Thomson Pharma
ZINC000000869173 ZINC
DTXSID10360581 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.