Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C8H6Br2O3/c1-3(11)6-7(12)4(9)2-5(10)8(6)13/h2,12-13H,1H3
SMILES	CC(=O)c1c(O)c(Br)cc(c1O)Br
InChI Key	GHPWLLSLLWHDPT-UHFFFAOYSA-N
Exact Mass	309.939 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.14272/GHPWLLSLLWHDPT-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/GHPWLLSLLWHDPT-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:36:04.264037
MetadataModified	2024-09-23T09:26:56.908572
MetadataPublished	2024-08-30

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SG-V4075(10-20) Date : 20240111 Start time : 17.06 h Instrument : spect Label : SG-3482 ID : 290385 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
5314959	PubChem
CHEMBL3274348	ChEMBL
The data in this table is sourced from UniChem at EBI.