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/C7H3F3I2/c8-7(9,10)5-3-4(11)1-2-6(5)12/h1-3H
SMILES Ic1ccc(c(c1)C(F)(F)F)I
InChI Key BWOUDBUUUWOFGW-UHFFFAOYSA-N
Molecular Formula C7H3F3I2
Exact Mass 397.903 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BWOUDBUUUWOFGW-UHFFFAOYSA-N/NMR/1H/CDCl3/400
License URL
Source https://www.chemotion-repository.net/inchikey/BWOUDBUUUWOFGW-UHFFFAOYSA-N/NMR/1H/CDCl3/400
Version
Author Andreas Hafner
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T23:34:53.350804
MetadataModified 2024-09-07T12:48:42.572781
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL6058773 SureChEMBL
DTXSID90624931 EPA CompTox Dashboard
ZINC000083351226 ZINC
J3.062.261H Nikkaji
22336484 PubChem
The data in this table is sourced from UniChem at EBI.