Record Information
Version1.0
Creation Date2016-10-28 18:54:01 UTC
Update Date2016-10-28 18:54:01 UTC
Accession NumberCHEM046034
Identification
Common Name2,4,5-trichloro-3,6-dimethylphenol
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Sludge Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC8H7Cl3O
Average Molecular Mass225.490 g/mol
Monoisotopic Mass223.956 g/mol
CAS Registry NumberNot Available
IUPAC Name2,4,5-trichloro-3,6-dimethylphenol
Traditional Name2,4,5-trichloro-3,6-dimethylphenol
SMILESCC1=C(O)C(Cl)=C(C)C(Cl)=C1Cl
InChI IdentifierInChI=1S/C8H7Cl3O/c1-3-5(9)6(10)4(2)8(12)7(3)11/h12H,1-2H3
InChI KeyAGCHEBXZNKIORF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as p-xylenols. These are aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, and at least one hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parentp-Xylenols
Alternative Parents
Substituents
  • P-xylenol
  • 4-halophenol
  • 3-halophenol
  • 2-halophenol
  • 3-chlorophenol
  • M-cresol
  • 2-chlorophenol
  • O-cresol
  • 4-chlorophenol
  • P-xylene
  • Halobenzene
  • Phenol
  • Chlorobenzene
  • Aryl chloride
  • Aryl halide
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.035 g/LALOGPS
logP4.39ALOGPS
logP4.51ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.38ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.54 m³·mol⁻¹ChemAxon
Polarizability20.28 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-95a4d66e57e6b0043355Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0190000000-f2e6221c108fe777b686Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-1910000000-2342ca6750b948ee45c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-2e75cefcc7a6be17a515Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0290000000-c9a7b85279609415ffa7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0910000000-57ae22e9b945173b80eeSpectrum
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
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID57452705
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available