1,3,5-Triazine, 2-chloro-4,6-bis(2,4-dimethylphenyl)- (CHEM044087)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:40:59 UTC
Update Date2026-08-20 02:25:56 UTC
Accession NumberCHEM044087
Identification
Common Name1,3,5-Triazine, 2-chloro-4,6-bis(2,4-dimethylphenyl)-
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC19H18ClN3
Average Molecular Mass323.820 g/mol
Monoisotopic Mass323.119 g/mol
CAS Registry Number1237-53-2
IUPAC Name2-chloro-4,6-bis(2,4-dimethylphenyl)-1,3,5-triazine
Traditional Name2-chloro-4,6-bis(2,4-dimethylphenyl)-1,3,5-triazine
SMILESCC1=CC(C)=C(C=C1)C1=NC(=NC(Cl)=N1)C1=C(C)C=C(C)C=C1
InChI IdentifierInChI=1S/C19H18ClN3/c1-11-5-7-15(13(3)9-11)17-21-18(23-19(20)22-17)16-8-6-12(2)10-14(16)4/h5-10H,1-4H3
InChI KeyLVWOBZPDFCTAOU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parentm-Xylenes
Alternative Parents
Substituents
  • M-xylene
  • Chloro-s-triazine
  • Halo-s-triazine
  • Aryl chloride
  • Aryl halide
  • Triazine
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organohalogen compound
  • Organonitrogen compound
  • Organochloride
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.0039 g/LALOGPS
logP4.57ALOGPS
logP7.41ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.67 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity119.01 m³·mol⁻¹ChemAxon
Polarizability36.29 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-14b9e601aaede5dbf280Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0019000000-9f940532f5af7190995dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-2930000000-6cdaea291e068c4e530fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0019000000-f013637278cd66ee0f97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-0eed4fe4604fc9254eafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0759-0795000000-fce7c674a2cf405a2aa9Spectrum
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 ID71059
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available