Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C8H5BrO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
SMILES	OC(=O)c1cccc(c1Br)C(=O)O
InChI Key	LOICBODWTPYJIW-UHFFFAOYSA-N
Exact Mass	245.027 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/LOICBODWTPYJIW-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/LOICBODWTPYJIW-UHFFFAOYSA-N/CHMO0000595
Version
Author	Janine Haug
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-09-16
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Title : May10-2023-braese Date : 20230510 Start time : 21.01 h Label : JAH-42 ID : 101712 Solvent : DMSO Temperature : 298.0 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : spect

Data-Source Molecule ID	Data-Source
CHEMBL1717445	chembl
1116170	surechembl
329530	pubchem
ROWWAE	CCDC
Molport-002-910-465	molport
The data in this table is sourced from UniChem at EBI.