Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C12H7Br2N/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,15H
SMILES	Brc1ccc2c(c1)c1cc(Br)ccc1[nH]2
InChI Key	FIHILUSWISKVSR-UHFFFAOYSA-N
Molecular Formula	C12H7Br2N
Exact Mass	324.999 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/FIHILUSWISKVSR-UHFFFAOYSA-N/CHMO0000595.2
License URL
Source	https://www.chemotion-repository.net/inchikey/FIHILUSWISKVSR-UHFFFAOYSA-N/CHMO0000595.2
Version
Author	Henrik Tappert
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2025-02-25T11:56:22.752189
MetadataModified	2025-02-25T12:03:09.033653
MetadataPublished
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 298.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : Oct07-2024 Date : 20241008 Start time : 3.15 h Instrument : Avance NEO Label : HT-1576 ID : 328798 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
274874	PubChem
88870	NMRShiftDB
DTXSID60298163	EPA CompTox Dashboard
J81.276E	Nikkaji
MCULE-7712492282	Mcule
ZINC000000120197	ZINC
MASBUE	CCDC
14874929	PubChem: Thomson Pharma
SCHEMBL38602	SureChEMBL
6825-20-3	ACToR
492668	eMolecules
CHEMBL5075756	ChEMBL
CB3430228	ChemicalBook
The data in this table is sourced from UniChem at EBI.