Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H6BrN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2
SMILES BrCc1ccc(cc1)C#N
InChI Key UMLFTCYAQPPZER-UHFFFAOYSA-N
Molecular Formula C8H6BrN
Exact Mass 196.044 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UMLFTCYAQPPZER-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/UMLFTCYAQPPZER-UHFFFAOYSA-N/IR
Version
Author Steven Susanto
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T00:51:47.866496
MetadataModified 2024-09-07T14:45:57.191576
MetadataPublished 2019-02-12
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
481826 eMolecules
MCULE-9419142227 Mcule
J266.795I Nikkaji
74916 NMRShiftDB
SCHEMBL531 SureChEMBL
86996 PubChem
14773011 PubChem: Thomson Pharma
17201-43-3 ACToR
ZINC000001621442 ZINC
RV332B84ZG FDA SRS
CB7279647 ChemicalBook
DTXSID40864744 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.