![1-Chloro-4-[difluoro(isocyanato)methyl]benzene](/api/spectrum/1Or8wLmmJ8X/structure.png?h=300&w=458 "1-Chloro-4-[difluoro(isocyanato)methyl]benzene")
| SpectraBase Compound ID | 20pQLhTx5gv |
|---|---|
| InChI | InChI=1S/C8H4ClF2NO/c9-7-3-1-6(2-4-7)8(10,11)12-5-13/h1-4H |
| InChIKey | PPOFOVCZXYWHSQ-UHFFFAOYSA-N |
| Mol Weight | 203.58 g/mol |
| Molecular Formula | C8H4ClF2NO |
| Exact Mass | 202.994948 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1Or8wLmmJ8X |
|---|---|
| Name | 1-Chloro-4-[difluoro(isocyanato)methyl]benzene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 202.994947778 u |
| Formula | C8H4ClF2NO |
| InChI | InChI=1S/C8H4ClF2NO/c9-7-3-1-6(2-4-7)8(10,11)12-5-13/h1-4H |
| InChIKey | PPOFOVCZXYWHSQ-UHFFFAOYSA-N |
| Molecular Weight | 203.576 g/mol |
| SMILES | C(N=C=O)(C=1C=CC(=CC1)Cl)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.849787 |