Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Info

molecular Image
InChI InChI=1S/C7H7Br2N/c8-4-6-2-1-3-7(5-9)10-6/h1-3H,4-5H2
SMILES BrCc1cccc(n1)CBr
InChI Key QUTSYCOAZVHGGT-UHFFFAOYSA-N
Exact Mass 264.945 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QUTSYCOAZVHGGT-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/QUTSYCOAZVHGGT-UHFFFAOYSA-N/CHMO0000593
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:23:27.356273
MetadataModified 2024-09-23T09:23:07.832684
MetadataPublished 2024-04-30
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : FAS-Bis(Br-Ethyl)Pyridin

date : 20240426

starting time : 16.12 h

instrument : spect

label : FAS-19

id : 115916

Solvent : DMSO

Data-Source Molecule ID Data-Source
MCULE-9596280251 Mcule
603610 PubChem
505158 eMolecules
SCHEMBL245158 SureChEMBL
15949914 PubChem: Thomson Pharma
CB7192135 ChemicalBook
ZINC000002556953 ZINC
DTXSID70345314 EPA CompTox Dashboard
RIPPUD CCDC
J752.400E Nikkaji
The data in this table is sourced from UniChem at EBI.