1H nuclear magnetic resonance spectroscopy (1H NMR)

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Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image

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

1H nuclear magnetic resonance spectroscopy (1H NMR)HTML

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Metadata Information

Field	Value
DOI	10.14272/LOICBODWTPYJIW-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/LOICBODWTPYJIW-UHFFFAOYSA-N/CHMO0000593
Version
Author	Janine Haug
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-09-16
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	title : May10-2023-braese date : 20230510 starting time : 20.06 h label : JAH-42 id : 101712 Solvent : DMSO temperature : 298.0 K PULPROG : zg30 number of scans : 16 scans 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.