EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:49401 - 3,4-dichlorobenzoic acid

ChEBI IDCHEBI:49401
ChEBI Name3,4-dichlorobenzoic acid
Stars
DefinitionA chlorobenzoic acid carrying chloro substituents at positions 3 and 4.
Last Modified13 October 2014
DownloadsMolfile
FormulaC7H4Cl2O2
Net Charge0
Average Mass191.013
Monoisotopic Mass189.95883
SMILESO=C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKeyVPHHJAOJUJHJKD-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3,4-dichlorobenzoic acid (CHEBI:49401) is a chlorobenzoic acid (CHEBI:23134)
3,4-dichlorobenzoic acid (CHEBI:49401) is conjugate acid of 3,4-dichlorobenzoate (CHEBI:83287)
Incoming Relation(s)
3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate (CHEBI:83284) has functional parent 3,4-dichlorobenzoic acid (CHEBI:49401)
3,4-dichlorobenzoate (CHEBI:83287) is conjugate base of 3,4-dichlorobenzoic acid (CHEBI:49401)
IUPAC Name 
3,4-dichlorobenzoic acid
Manual XrefsDatabases
34ZPDBeChem
Registry NumbersSources
Reaxys:2044777Reaxys
CAS:51-44-5ChemIDplus
Citations