Peroxide, bis(2,4-dichlorobenzoyl) (CHEM009951)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:13:46 UTC
Update Date2026-08-19 08:11:44 UTC
Accession NumberCHEM009951
Identification
Common NamePeroxide, bis(2,4-dichlorobenzoyl)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,4-Dichlorobenzoyl 2,4-dichlorobenzene-1-carboperoxoic acidGenerator
DCBPMeSH
Bis(2,4-dichlorobenzoyl)peroxideMeSH
Chemical FormulaC14H6Cl4O4
Average Molecular Mass380.000 g/mol
Monoisotopic Mass377.902 g/mol
CAS Registry Number133-14-2
IUPAC Name(2,4-dichlorobenzoyl) 2,4-dichlorobenzenecarboperoxoate
Traditional Name2,4-dichlorobenzoyl 2,4-dichlorobenzenecarboperoxoate
SMILESClC1=CC(Cl)=C(C=C1)C(=O)OOC(=O)C1=C(Cl)C=C(Cl)C=C1
InChI IdentifierInChI=1S/C14H6Cl4O4/c15-7-1-3-9(11(17)5-7)13(19)21-22-14(20)10-4-2-8(16)6-12(10)18/h1-6H
InChI KeyWRXCBRHBHGNNQA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoyl peroxides. These are organic compounds containing two benzoyl groups O-linked to each other via a peroxide group. Their skeleton has the general formula [C6H5C(O)]2O2.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl peroxides
Direct ParentBenzoyl peroxides
Alternative Parents
Substituents
  • Benzoyl peroxide
  • Halobenzoic acid or derivatives
  • 4-halobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Peroxybenzoate
  • Benzoic acid or derivatives
  • Benzoyl
  • 1,3-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Dicarboxylic acid or derivatives
  • Vinylogous halide
  • Peroxycarboxylic acid or derivatives
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Organochloride
  • Organooxygen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organohalogen 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 Solubility8.7e-05 g/LALOGPS
logP5.47ALOGPS
logP6.36ChemAxon
logS-6.6ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity83.99 m³·mol⁻¹ChemAxon
Polarizability33.08 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0309000000-04592ec8855b87f4580fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0901000000-05205a0e1d6f6f8a9052Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0900000000-eab6cbd0ba0947f013f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0109000000-7ef74faaae9dc50dfae1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0309000000-7fbfc9c6dfe7f4ad79c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0901000000-a5baeed91ea7265ec6d7Spectrum
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 ID61078
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available