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B,B-Dimethyl-4-fluoro-benzenepropionitrile

View entire compound with spectra: 1 NMR, 2 FTIR, and 1 Raman

B,B-Dimethyl-4-fluoro-benzenepropionitrile
SpectraBase Compound ID 4ryRUO9wZfh
InChI InChI=1S/C11H12FN/c1-11(2,7-8-13)9-3-5-10(12)6-4-9/h3-6H,7H2,1-2H3
InChIKey RYIKEQWAXZCDQK-UHFFFAOYSA-N
Mol Weight 177.22 g/mol
Molecular Formula C11H12FN
Exact Mass 177.095378 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID BeQBfFQrBKb
Name beta,beta-Dimethyl-4-fluorobenzenepropionitrile; benzenepropanenitrile, 4-fluoro-beta,beta-dimethyl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 177.095377553 u
Formula C11H12FN
InChI InChI=1S/C11H12FN/c1-11(2,7-8-13)9-3-5-10(12)6-4-9/h3-6H,7H2,1-2H3
InChIKey RYIKEQWAXZCDQK-UHFFFAOYSA-N
Molecular Weight 177.222 g/mol
SMILES C1(=CC=C(C=C1)F)C(CC#N)(C)C
Spectrum/Structure Validation Score (Raman) 0.864704