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N-(o-Chlorobenzoyl)-dl-aspartic acid

View entire compound with spectra: 1 NMR, and 1 FTIR

N-(o-Chlorobenzoyl)-dl-aspartic acid
SpectraBase Compound ID Hg1vRdlfmBw
InChI InChI=1S/C11H10ClNO5/c12-7-4-2-1-3-6(7)10(16)13-8(11(17)18)5-9(14)15/h1-4,8H,5H2,(H,13,16)(H,14,15)(H,17,18)
InChIKey XACQTIJCZFHZHQ-UHFFFAOYSA-N
Mol Weight 271.66 g/mol
Molecular Formula C11H10ClNO5
Exact Mass 271.02475 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Kbg7bI7cFqJ
Name N-(o-Chlorobenzoyl)-dl-aspartic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 271.024750121 u
Formula C11H10ClNO5
InChI InChI=1S/C11H10ClNO5/c12-7-4-2-1-3-6(7)10(16)13-8(11(17)18)5-9(14)15/h1-4,8H,5H2,(H,13,16)(H,14,15)(H,17,18)
InChIKey XACQTIJCZFHZHQ-UHFFFAOYSA-N
SMILES C(=O)(CC(NC(=O)C1=CC=CC=C1Cl)C(O)=O)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.984792