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Chloroacetic acid
SpectraBase Compound ID 8TDeLmSkDKd
InChI InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
InChIKey FOCAUTSVDIKZOP-UHFFFAOYSA-N
Mol Weight 94.5 g/mol
Molecular Formula C2H3ClO2
Exact Mass 93.982157 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID GDIFnsh3dLs
Name Chloroacetic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 79-11-8; 3926-62-3
ChEBI ID 27869
Comments 100 mM Chloroacetic Acid - Sigma-Aldrich; Solvent D2O; Buffer sodium phosphate; Cytocide sodium azide; Reference DSS; pH 7.4, temperature 298 K
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C2 H3 Cl O2
IUPAC Name 2-chloroacetic acid; 2-chloroethanoic acid
InChI InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
InChIKey FOCAUTSVDIKZOP-UHFFFAOYSA-N
KEGG Compound ID C06755
KEGG Pathways PATH: ko00361 gamma-Hexachlorocyclohexane degradation PATH: ko00631 1,2-Dichloroethane degradation PATH: ko00980 Metabolism of xenobiotics by cytochrome P450
PubChem Compound ID 300
SMILES C(C(=O)O)Cl
Source File Reference bmse000367