Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C6H3Br2F/c7-4-2-1-3-5(8)6(4)9/h1-3H
SMILES	Brc1cccc(c1F)Br
InChI Key	GPPYYGWYUFOWSR-UHFFFAOYSA-N
Exact Mass	253.894 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/GPPYYGWYUFOWSR-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/GPPYYGWYUFOWSR-UHFFFAOYSA-N/CHMO0000593
Version
Author	André Jung
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:26:02.436275
MetadataModified	2024-09-23T09:23:10.940075
MetadataPublished	2024-05-15

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : AJ-CCP-3091 date : 20231207 starting time : 14.53 h instrument : spect label : CCP-2934 id : 231139 Solvent : chloroform-D1 (CDCl3) temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : AJ-CCP-2294 date : 20231207 starting time : 15.22 h instrument : spect label : CCP-2934 id : 231139 Solvent : DMSO

Data-Source Molecule ID	Data-Source
36771642	eMolecules
14071460	PubChem
SCHEMBL362461	SureChEMBL
CB72609389	ChemicalBook
ZINC000071792119	ZINC
DTXSID10555435	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.