SpectraBase Compound ID | LxNXC1dI03N |
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InChI | InChI=1S/C8H4F3IO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,(H,13,14) |
InChIKey | WCLYLTXCKMZNOH-UHFFFAOYSA-N |
Mol Weight | 316.02 g/mol |
Molecular Formula | C8H4F3IO2 |
Exact Mass | 315.920809 g/mol |
SpectraBase Spectrum ID | GEAu4UCXWzH |
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Name | Benzoic acid, 2-iodo-4-(trifluoromethyl)- |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 315.920808856 u |
Formula | C8H4F3IO2 |
InChI | InChI=1S/C8H4F3IO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,(H,13,14) |
InChIKey | WCLYLTXCKMZNOH-UHFFFAOYSA-N |
Molecular Weight | 316.018 g/mol |
SMILES | C1(I)=C(C=CC(=C1)C(F)(F)F)C(=O)O |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.947558 |