bmse000672 2,4-Dichlorobenzoic acid at BMRB

2,4-Dichlorobenzoic acid

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

Molecular Formula: C7 H4 O2 Cl2
Natural Isotopic Abundance Mass: 191.01146
Mono-Isotopic Molecular Masses: C12N14: 189.9588347926; C13N14: 196.9823186572; C12N15: 189.9588347926; C13N15: 196.9823186572

2,4-Dichlorobenzoic acid

InCHi String:
InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)

canonical and isomeric SMILES:
C1=CC(=C(C=C1Cl)Cl)C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2,4-dichlorobenzoic acid

PubChem Substance (SID):   111677810   10524594   17389393
PubChem Compound (CID):   5787
KEGG: Compound ID   C06670
CAS Registry IDs:   50-84-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 139572_ALDRICH   ChEBI CHEBI:30748   EPA DSSTox 32865   NMRShiftDB 20039607   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.