SpectraBase Compound ID | 5GqpVERfl3q |
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InChI | InChI=1S/C9H10BrClO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,9,12H,5-6H2 |
InChIKey | STJKBOMYDGMFKB-UHFFFAOYSA-N |
Mol Weight | 249.53 g/mol |
Molecular Formula | C9H10BrClO |
Exact Mass | 247.960356 g/mol |
SpectraBase Spectrum ID | 5yqOyRhIzTS |
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Name | (-)-1-(4-bromophenyl)-3-chloropropan-1-ol |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 247.960355641 u |
Formula | C9H10BrClO |
InChI | InChI=1S/C9H10BrClO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,9,12H,5-6H2 |
InChIKey | STJKBOMYDGMFKB-UHFFFAOYSA-N |
Molecular Weight | 249.535 g/mol |
SMILES | C1(C(O)CCCl)=CC=C(C=C1)Br |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.946728 |