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SpectraBase Compound ID | 1BHxW2Aetsu |
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InChI | InChI=1S/C8H6ClF3O/c9-7(8(10,11)12)5-1-3-6(13)4-2-5/h1-4,7,13H |
InChIKey | CAQVBOXIHHKNCZ-UHFFFAOYSA-N |
Mol Weight | 210.58 g/mol |
Molecular Formula | C8H6ClF3O |
Exact Mass | 210.005927 g/mol |
SpectraBase Spectrum ID | 3No43XNbmZI |
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Name | 4-(1-Chloro-2,2,2-trifluoro-ethyl)phenol |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 210.005927001 u |
Formula | C8H6ClF3O |
InChI | InChI=1S/C8H6ClF3O/c9-7(8(10,11)12)5-1-3-6(13)4-2-5/h1-4,7,13H |
InChIKey | CAQVBOXIHHKNCZ-UHFFFAOYSA-N |
Molecular Weight | 210.583 g/mol |
SMILES | C(C(C1=CC=C(C=C1)O)Cl)(F)(F)F |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.937257 |