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GYLKKXHEIIFTJH-UHFFFAOYSA-N

View entire compound with spectra: 8 NMR, 5 FTIR, 1 Raman, and 1 MS (GC)

GYLKKXHEIIFTJH-UHFFFAOYSA-N
SpectraBase Compound ID 8IwcBqKiCOT
InChI InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
InChIKey GYLKKXHEIIFTJH-UHFFFAOYSA-N
Mol Weight 147.13 g/mol
Molecular Formula C8H5NO2
Exact Mass 147.032028 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 9dF4RRcmM95
Name 3-Cyanobenzoic acid
Source of Sample Sigma-Aldrich Co. LLC.
Catalog Number 157163
CAS Registry Number 1877-72-1
Copyright Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Formula C8H5NO2
InChI InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
InChIKey GYLKKXHEIIFTJH-UHFFFAOYSA-N
Observed nucleus 1H
Purity 98%
Solvent CDCl3 & DMSO-d6
Source of Spectrum Sigma-Aldrich Co. LLC.
Synonyms Isophthalic acid mononitrile
Wiley ID SIAL_1HNMR_001729