2,3,4,6-Tetrachloroanisole (YMDB01594)

Identification
YMDB IDYMDB01594
Name2,3,4,6-Tetrachloroanisole
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description1,2,3,5-Tetrachloro-4-methoxybenzene, also known as 2,3,4,6-tetrachloro-anisole or methyl 2,3,4,6-tetrachlorophenyl ether, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 1,2,3,5-Tetrachloro-4-methoxybenzene.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 1,2,3,5-Tetrachloro-4-methoxybenzene
  • 2,4,5,6-Tetrachloroanisole
  • Anisole, 2,3,4,6-tetrachloro-
  • 1,2,3,5-Tetrachloro-4-methoxy-benzene
  • 2,3,4,6-Tetrachloro-anisole
  • 2,3,4,6-Tetrachloroanisole
  • Methyl 2,3,4,6-tetrachlorophenyl ether
CAS number938-22-7
WeightAverage: 245.918
Monoisotopic: 243.901625578
InChI KeyITXDBGLYYSJNPK-UHFFFAOYSA-N
InChIInChI=1S/C7H4Cl4O/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3
IUPAC Name1,2,3,5-tetrachloro-4-methoxybenzene
Traditional IUPAC Name2,3,4,6-tetrachloroanisole
Chemical FormulaC7H4Cl4O
SMILESCOC1=C(Cl)C=C(Cl)C(Cl)=C1Cl
Chemical Taxonomy
Description belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Ether
  • Organohalogen compound
  • Organic oxygen compound
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogP4.75 [OPPERHUIZEN,A ET AL. (1987)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.0034 g/LALOGPS
logP4.63ALOGPS
logP4.23ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.74 m³·mol⁻¹ChemAxon
Polarizability20.38 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic PropertiesNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4j-1190000000-4a66c07e0215a06a9fabJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-cabfb835630391e3b842JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0090000000-715dc11a9b8422a5a1c0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-0090000000-e14e0ff6041152b99109JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-9b43b32b7ad4992ac414JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-5728ef298bcef0d20453JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0090000000-968620ec809ad07e179eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-5a3ef4fdffe5890130a5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0090000000-5a3ef4fdffe5890130a5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-1590000000-ef47b61c6154b4f6a7f9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-944a58f40b9b771b8345JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-944a58f40b9b771b8345JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-c2fa753da65a4bac80a1JSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0029627
Pubchem Compound ID13647
Kegg IDNot Available
ChemSpider ID13058
FOODB IDFDB000797
Wikipedia IDNot Available
BioCyc IDNot Available