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cis-3-Chloroacrylic acid
SpectraBase Compound ID IU0RIvu5Anq
InChI InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-
InChIKey MHMUCYJKZUZMNJ-UPHRSURJSA-N
Mol Weight 106.51 g/mol
Molecular Formula C3H3ClO2
Exact Mass 105.982157 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID Dk3OXxpePkS
Name cis-3-Chloroacrylic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 1609-93-4; 2345-61-1
Comments 100 mM cis-3-chloroacrylic 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 C3 H3 Cl O2
IUPAC Name (Z)-3-chloroprop-2-enoic acid; (Z)-3-chloroacrylic acid
InChI InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-
InChIKey MHMUCYJKZUZMNJ-UPHRSURJSA-N
KEGG Compound ID C06615
KEGG Pathways PATH: ko00641 3-Chloroacrylic acid degradation
PubChem Compound ID 643794
SMILES C(=CCl)C(=O)O
Source File Reference bmse000368