Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C7H6BrNO2/c1-11-7(10)6-3-2-5(8)4-9-6/h2-4H,1H3
SMILES	COC(=O)c1ccc(cn1)Br
InChI Key	JEURNBCYNWNADN-UHFFFAOYSA-N
Exact Mass	216.032 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/JEURNBCYNWNADN-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/JEURNBCYNWNADN-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2026-05-26T11:55:02Z
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Date : 2026-05-20 Start time : 00:35:48 UTC Creator : Simone Gräßle Solvent : CDCl3 Temperature : 297.999001669662 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO 400 Name : TopSpin Date : 2026-05-19 Start time : 14:57:38 UTC Creator : Simone Gräßle Solvent : DMSO Temperature : 298.001375315826 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
CHEMBL4071031	chembl
109364	surechembl
30978460	surechembl
7016458	pubchem
DTXSID20426844	comptox
Molport-001-760-373	molport
The data in this table is sourced from UniChem at EBI.