Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C11H8Br2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
SMILES	BrC(c1ccc2c(c1)cccc2)Br
InChI Key	MJZLPJYZFMSVDU-UHFFFAOYSA-N
Exact Mass	299.989 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/MJZLPJYZFMSVDU-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/MJZLPJYZFMSVDU-UHFFFAOYSA-N/CHMO0000595
Version
Author	Tilman Hans Köhler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:46:48.391198
MetadataModified	2024-09-23T09:24:50.731626
MetadataPublished	2024-05-21

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 298.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : Jan12-2024 Date : 20240113 Start time : 16.10 h Instrument : Avance NEO Label : KT-644 ID : 290265 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
11150720	PubChem
SCHEMBL1538959	SureChEMBL
16229415	PubChem: Thomson Pharma
DTXSID40457054	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.