Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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2,4-Dichlorobenzoate; Benzoic acid, 2,4-dichloro-; 2,4-dichlorobenzoic acid
Molecular Formula: C7H4O2Cl2
Natural Isotopic Abundance Mass: 191.01146
Mono-Isotopic Molecular Masses:
InChI string: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
PubChem Compound (CID): 5787Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)