2,4,6-Trichloroanisole (YMDB01597)

Identification
YMDB IDYMDB01597
Name2,4,6-Trichloroanisole
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description1,3,5-Trichloro-2-methoxybenzene, also known as 2,4,6-trichloro-anisole or methyl 2,4,6-trichlorophenyl 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 a significant number of articles have been published on 1,3,5-Trichloro-2-methoxybenzene.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 1,3,5-Trichloro-2-methoxybenzene
  • Anisole, 2,4,6-trichloro-
  • Benzene, 1,3, 5-trichloro-2-methoxy-
  • Methyl 2,4,6-trichlorophenyl ether
  • Tyrene
  • 1,3,5-Trichloro-2-methoxy-benzene
  • 1,3,5-Trichloro-2-methoxybenzene, 9ci
  • 2,4,6-Trichloro-1-methoxybenzene
  • 2,4,6-Trichloro-anisole
  • 2,4,6-Trichloroanisole
  • 2,4.6-Trichloroanisole
  • Anisole, 2,4,6-trichloro- (8ci)
  • Benzene, 1,3,5-trichloro-2-methoxy- (9ci)
  • Trichloroanisole
CAS number87-40-1
WeightAverage: 211.473
Monoisotopic: 209.940597903
InChI KeyWCVOGSZTONGSQY-UHFFFAOYSA-N
InChIInChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
IUPAC Name1,3,5-trichloro-2-methoxybenzene
Traditional IUPAC Nametyrene
Chemical FormulaC7H5Cl3O
SMILESCOC1=C(Cl)C=C(Cl)C=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 Descriptors
Physical Properties
StateSolid
Charge0
Melting point61.5 °C
Experimental Properties
PropertyValueReference
Water Solubility0.01 mg/mL at 20 oC [PIRBAZARI, M et al.(1992)]PhysProp
LogP4.11 [OPPERHUIZEN,A & VOORS,PI (1987)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP4ALOGPS
logP3.63ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.94 m³·mol⁻¹ChemAxon
Polarizability18.31 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, Positivesplash10-08mi-0960000000-de8ef54c1bb1a0ac1a78JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-f529af1a01e3b19a2322JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0090000000-543a39e57d4773a9995eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-0940000000-d2c67a78d4de81a333feJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-7e3c76ed1a9950c7fc8dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-7e3c76ed1a9950c7fc8dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0490000000-183c8bade61db0ff3383JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-bb489de3ef7ca6fbf745JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-bb489de3ef7ca6fbf745JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-c2fa753da65a4bac80a1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-effa10fd233819efb3f8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0090000000-effa10fd233819efb3f8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0229-0930000000-07798209e5ae4e2a7449JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID19333
HMDB IDHMDB0029643
Pubchem Compound ID6884
Kegg IDC11510
ChemSpider ID6620
FOODB IDFDB000814
Wikipedia IDNot Available
BioCyc IDNot Available