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4-Chlorobenzoic acid
SpectraBase Compound ID C7xwMoP0zGZ
InChI InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKey XRHGYUZYPHTUJZ-UHFFFAOYSA-N
Mol Weight 156.57 g/mol
Molecular Formula C7H5ClO2
Exact Mass 155.997807 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID GYPvjw95EK
Name 4-Chlorobenzoic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 3686-66-6; 74-11-3; 15516-76-4
ChEBI ID 30747
Comments Saturated mM 4-Chlorobenzoic 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 C7 H5 Cl O2
IUPAC Name 4-chlorobenzoic acid
InChI InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKey XRHGYUZYPHTUJZ-UHFFFAOYSA-N
KEGG Compound ID C02370
KEGG Pathways PATH: ko00351 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation PATH: ko00621 Biphenyl degradation PATH: ko00623 2,4-Dichlorobenzoate degradation
PubChem Compound ID 6318
SMILES C1=CC(=CC=C1C(=O)O)Cl
Source File Reference bmse000438