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(4-Chlorophenyl)acetic acid
SpectraBase Compound ID 6cUPMEqTXTq
InChI InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey CDPKJZJVTHSESZ-UHFFFAOYSA-N
Mol Weight 170.59 g/mol
Molecular Formula C8H7ClO2
Exact Mass 170.013457 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID HgdqlZJnZbZ
Name 4-Chlorophenylacetate
Acquisition Mode SIMULTANEOUS
CAS Registry Number 1878-66-6
ChEBI ID 30749
Comments 100 mM 4-Chlorophenylacetate - 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 C8 H7 Cl O2
IUPAC Name 2-(4-chlorophenyl)acetic acid; 2-(4-chlorophenyl)ethanoic acid
InChI InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey CDPKJZJVTHSESZ-UHFFFAOYSA-N
KEGG Compound ID C03077
KEGG Pathways PATH: ko00350 Tyrosine metabolism PATH: ko00351 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
PubChem Compound ID 15880
SMILES C1=CC(=CC=C1CC(=O)O)Cl
Source File Reference bmse000395