| SpectraBase Compound ID | G59wMYdaWGW |
|---|---|
| InChI | InChI=1S/C7H3BrClNS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H |
| InChIKey | NYJNWHXQEZOISL-UHFFFAOYSA-N |
| Mol Weight | 248.52 g/mol |
| Molecular Formula | C7H3BrClNS |
| Exact Mass | 246.885811 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KT1SJ4y6euX |
|---|---|
| Name | Isothiocyanic acid, 4-bromo-3-chlorophenyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 246.885810975 u |
| Formula | C7H3BrClNS |
| InChI | InChI=1S/C7H3BrClNS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H |
| InChIKey | NYJNWHXQEZOISL-UHFFFAOYSA-N |
| Molecular Weight | 248.525 g/mol |
| SMILES | C1=C(C=CC(=C1Cl)Br)N=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.89892 |