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Record Information
Creation Date2016-05-19 01:33:26 UTC
Update Date2016-10-28 10:01:07 UTC
Accession NumberCHEM004051
Common NameChloroacetic acid
ClassSmall Molecule
DescriptionA chlorocarboxylic acid that is acetic acid carrying a 2-chloro substituent.
Contaminant Sources
  • Clean Air Act Chemicals
  • Disinfection Byproducts
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
2-Chloro-acetic acidChEBI
2-Chloro-ethanoic acidChEBI
2-Chloroacetic acidChEBI
Acide chloracetiqueChEBI
Acide chloroacetiqueChEBI
Acide monochloracetiqueChEBI
alpha-Chloro-acetic acidChEBI
Chloracetic acidChEBI
Chloroethanoic acidChEBI
Monochloroacetic acidChEBI
Monochloroethanoic acidChEBI
a-Chloro-acetic acidGenerator
Α-chloro-acetic acidGenerator
alpha-Chloroacetic acidHMDB
Chloro-acetic acidHMDB
Chloroacetic acid (80% or less)HMDB
Chloroacetic acid crystallineHMDB
Chloroacetic acid, acsHMDB
Chloroacetic acid, liquidHMDB
Chloroacetic acid, moltenHMDB
Chloroacetic acid, solidHMDB
Chloroacetic acid, solid (dot)HMDB
Monochloracetic acidHMDB
Monochloracetic acidacide monochloracetiqueHMDB
Chloroacetic acid, calcium saltHMDB
Chloroacetic acid, sodium (2:1) saltHMDB
Chloroacetic acid, sodium (5:2) saltHMDB
Chloroacetic acid, ammonium (2:1) saltHMDB
Chloroacetic acid, aluminum saltHMDB
Chloroacetic acid, ammonium saltHMDB
Chloroacetic acid, potassium (2:1) saltHMDB
Chloroacetic acid, silver saltHMDB
Chloroacetic acid, sodium saltHMDB
Chloroacetic acid, calcium (3:1) saltHMDB
Chloroacetic acid, potassium saltHMDB
Chloroacetic acidMeSH
Chemical FormulaC2H3ClO2
Average Molecular Mass94.497 g/mol
Monoisotopic Mass93.982 g/mol
CAS Registry Number79-11-8
IUPAC Name2-chloroacetic acid
Traditional Namechloroacetic acid
InChI IdentifierInChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAlpha-halocarboxylic acids and derivatives
Direct ParentAlpha-halocarboxylic acids
Alternative Parents
  • Alpha-halocarboxylic acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
Water Solubility280 g/LALOGPS
pKa (Strongest Acidic)3.06ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.4 m³·mol⁻¹ChemAxon
Polarizability7.33 ųChemAxon
Number of Rings0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-052f-9000000000-d7ad64391c96deb3de35View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS)splash10-00du-9200000000-940fedbd6b6f8c55c5a4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-aaf6edb2b5574f74bdcbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-38b0717f7c29f1ea92eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-938f17816bbc5dcba3e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-326c23d93ef6d226df1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-fcac67e5e20790848ebdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-27e8aa335107dedd6cd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-9000000000-56d70984d9778e4a12ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-9000000000-b4c9c6e7cb283abccc40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-9000000000-0c24059efae248d3d651View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-0825da4d9cf2fe857454View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-791aee9016391d12018fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-bc1d1ccda2784c87ec57View in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Not Available
DrugBank IDNot Available
FooDB IDFDB003394
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkChloroacetic acid
Chemspider ID10772140
ChEBI ID27869
PubChem Compound ID300
Kegg Compound IDC06755
YMDB IDNot Available
Synthesis ReferenceNot Available
MSDSNot Available
General References
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