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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Benzoic acid, 2-chloro-; Kyselina o-chlorbenzoova [Czech]; O-CHLOROBENZOIC ACID; 2-Chlorobenzoic acid; 2-Chlorobenzoate; Benzoic acid, o-chloro-; o-Chlorobenzoic acid; o-chlorobenzoic acid
Molecular Formula: C7 H5 O2 Cl
Natural Isotopic Abundance Mass: 156.5664
Mono-Isotopic Molecular Masses:
InChI String: InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
canonical and isomeric SMILES: C1=CC=C(C(=C1)C(=O)O)Cl
PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-chlorobenzoic acid
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
Atom numbering calculated using ALATIS. Citation: 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