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2,4-Dichlorophenol (PC000716)

Record Information
Version1.0
Creation date2015-10-09 22:32:11 UTC
Update date2017-01-19 02:36:33 UTC
FoodComEx IDPC000716
FoodDB RecordFDB023422
Chemical Information
Name2,4-Dichlorophenol
Description2,4-Dichlorophenol is a chlorinated organic chemical due to environmental exposure, that can be detected in breast milk. The free species of phenols and chlorinated organic appear to be most prevalent in milk. (PMID 16377264 ) [HMDB]
CAS Number120-83-2
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
1,3-Dichloro-4-hydroxybenzenehmdb
2,4-dichloro-Phenolhmdb
2,4-Dichlorophenatehmdb
2,4-Dichlorophenic acidhmdb
4,6-Dichlorophenolhmdb
Chemical FormulaC6H4Cl2O
IUPAC name2,4-dichlorophenol
InChI IdentifierInChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
InChI KeyHFZWRUODUSTPEG-UHFFFAOYSA-N
Isomeric SMILESOC1=CC=C(Cl)C=C1Cl
Average Molecular Weight163.001
Monoisotopic Molecular Weight161.963920164
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 4-chlorophenol
  • 2-chlorophenol
  • 2-halophenol
  • 4-halophenol
  • 1,3-dichlorobenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aryl halide
  • Aryl chloride
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 400 mg
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
MetaSci HMDB0004811
Sigma-Aldrich HMDB0004811
Toronto Research Chemicals D435685