Phenol, 2-(5-chloro-2H-benzotriazol-2-yl)-4,6-bis(1,1-dimethylethyl)- (CHEM012163)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:50:41 UTC
Update Date2016-11-09 01:14:31 UTC
Accession NumberCHEM012163
Identification
Common NamePhenol, 2-(5-chloro-2H-benzotriazol-2-yl)-4,6-bis(1,1-dimethylethyl)-
ClassSmall Molecule
Description5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole is a fda approved for use in food-contact polymers.
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenolHMDB
2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol, 8ciHMDB
2,4-Di-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenolHMDB
2-(5-chloro-2H-Benzotriazol-2-yl)-4,6-bis(1,1-dimethylethyl)phenol, 9ciHMDB
2-(5-chloro-2H-Benzotriazol-2-yl)-4,6-di-tert-butylphenolHMDB
2-(3',5'-Di-tert-butyl-2'-hydroxyphenyl)-5-chlorobenzotriazoleMeSH
DBHCB CPDMeSH
Chemical FormulaC20H24ClN3O
Average Molecular Mass357.877 g/mol
Monoisotopic Mass357.161 g/mol
CAS Registry Number3864-99-1
IUPAC Name2,4-di-tert-butyl-6-(5-chloro-2H-1,2,3-benzotriazol-2-yl)phenol
Traditional Name2,4-di-tert-butyl-6-(5-chloro-1,2,3-benzotriazol-2-yl)phenol
SMILESCC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C
InChI IdentifierInChI=1S/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3
InChI KeyUWSMKYBKUPAEJQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTriazoles
Direct ParentPhenyl-1,2,3-triazoles
Alternative Parents
Substituents
  • Phenyl-1,2,3-triazole
  • Benzotriazole
  • Phenylpropane
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.0029 g/LALOGPS
logP6.27ALOGPS
logP6.49ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.94 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity113.49 m³·mol⁻¹ChemAxon
Polarizability40.4 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-3109000000-ab487716d3529c6d4a80Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-3109000000-ab487716d3529c6d4a80Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-2029000000-1ccbba11c99fe5abd673Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-074i-6119500000-a71476dd95ec5c59d024Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-e2c18f9d99fa40121732Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-0129000000-24ea5f9836a506d71f05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-3923000000-e0283c65550b6810bc5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-b947b21527cecadfe98eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-a41a6738d7b07e2eb408Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0nor-0904000000-af1495cbbbef7a851940Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-2c14db8536d4dd6ef89aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0029000000-065f7c04d19577b98816Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-1393000000-321a27dafb4cd9f47d2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-0c17fcd05b65ae24043aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-0c17fcd05b65ae24043aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0249000000-007a9a89173cd0011bf4Spectrum
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 IDHMDB0041339
FooDB IDFDB021262
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID69879
ChEBI IDNot Available
PubChem Compound ID77470
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.