BMRB

Biological Magnetic Resonance Data Bank


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

2-Chlorobenzoic Acid

2-Chlorobenzoic Acid bmse000332 - Data

2-Chlorobenzoic Acid synonyms

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

Wikipedia:

Graphical representations:

2-Chlorobenzoic acid image

View large 3D structure

Molecular Formula: C7 H5 O2 Cl

Natural Isotopic Abundance Mass: 156.5664

Mono-Isotopic Molecular Masses:

  • C12N14: 155.9978071147
  • C13N14: 163.0212909793
  • C12N15: 155.9978071147
  • C13N15: 163.0212909793

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

PubChem Substance (SID):   85165132   11076536   24848210
PubChem Compound (CID):   8374
KEGG: Compound ID   C02357
CAS Registry IDs:   7250-60-4   118-91-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CCRIS 5993   ChemIDplus 000118912   ChEBI CHEBI:30793   NIST 2387034968   EPA DSSTox 4771   EINECS 204-285-4   HSDB 6017   NMRShiftDB 20097205   Sigma-Aldrich 135577_ALDRICH   Beilstein Handbook Reference 4-27-00-07875

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