Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

InChI	InChI=1S/C7H4BrFN2/c8-5-2-1-4(3-10)7(11)6(5)9/h1-2H,11H2
SMILES	N#Cc1ccc(c(c1N)F)Br
InChI Key	JYLJOBZPUMLBHA-UHFFFAOYSA-N
Exact Mass	215.022 g/mol

Data and Resources

• 1H nuclear magnetic resonance spectroscopy (1H NMR)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

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

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	date : 2025-09-03 starting time : 16:39:49 UTC creator : Sylvia Vanderheiden-Schroen label : SVS-3987 id : 385668 Solvent : CDCl3 temperature : 298.002252817133 K PULPROG : zg30 number of scans : 16 scans instrument : Avance NEO 400 Name : TopSpin date : 2025-09-03 starting time : 16:50:02 UTC creator : Sylvia Vanderheiden-Schroen label : SVS-3987 id : 385668 Solvent : DMSO temperature : 297.998480076634 K PULPROG : zg30 number of scans : 16 scans instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
99770094	PubChem
CB72698798	ChemicalBook
ZINC000169797924	ZINC
The data in this table is sourced from UniChem at EBI.