Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

2,4-Dichlorobenzoic Acid

2_4_dichlorobenzoic_acid synonyms

2,4-Dichlorobenzoate; Benzoic acid, 2,4-dichloro-; 2,4-dichlorobenzoic acid


Graphical representations:


View large 3D structure

Molecular Formula: C7H4O2Cl2

Natural Isotopic Abundance Mass: 191.01146

Mono-Isotopic Molecular Masses:

  • C12N14: 189.9588347926
  • C13N14: 196.9823186572
  • C12N15: 189.9588347926
  • C13N15: 196.9823186572

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): 5787
CAS Registry number: 50-84-0
Sigma-Aldrich: 139572_ALDRICH
ChEBI: CHEBI:30748
EPA DSSTox: 32865
NMRShiftDB: 20039607
KEGG Compound ID: C06670
NCGC: NCGC00091214-01
ChemDB: 5189219
NIST Chemistry WebBook: 520726738
MMCD: cq_03842
MDL: MFCD00002414

Reference 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,