Dataset

3-bromoprop-1-ene[6_2_3]

Chemical Information

InChI	InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2
SMILES	C=CCBr
InChI Key	BHELZAPQIKSEDF-UHFFFAOYSA-N
Molecular Formula	C3H5Br
Exact Mass	120.980 g/mol

Data and Resources

• 3-bromoprop-1-ene[6_2_3]HTML
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• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p133.s1357.d5982
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D5982
Version
Author
Maintainer
Language	english
MetadataPublished	2025-09-20T19:34:11.000000Z
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : Acetone acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm Multinuclear inverse Z-grad Z8271/6 Temperature : 300.012 K magnetic field strength : 5.873807320562954 Tesla number of scans : 32768 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 239.425677416285 number of data points : 131072 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
CHEMBL1429506	ChEMBL
J4.040A	Nikkaji
ZINC000001683657	ZINC
DTXSID8024442	EPA CompTox Dashboard
7841	PubChem
FXQ8X2F74Z	FDA SRS
106-95-6	ACToR
14747567	PubChem: Thomson Pharma
476236	eMolecules
MCULE-9486454833	Mcule
10016598	NMRShiftDB
SCHEMBL411	SureChEMBL
CB7852691	ChemicalBook
The data in this table is sourced from UniChem at EBI.