3,3'-Dimethylbenzidine (CHEM004168)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:36:26 UTC
Update Date2016-11-09 01:09:17 UTC
Accession NumberCHEM004168
Identification
Common Name3,3'-Dimethylbenzidine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2B
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,3'-Dimethyl-4,4'-diaminobiphenylKegg
O-TolidineKegg
2-TolidineMeSH
2-Tolidine dihydrochlorideMeSH
2-Tolidine dihydrofluorideMeSH
2-Tolidine hexahydrofluorideMeSH
2-Tolidine perchlorateMeSH
2-Tolidine perchlorate (1-)MeSH
2-Tolidine tetrahydrofluorideMeSH
3,3'-DimethylbenzidineMeSH
Tolidine blueMeSH
Chemical FormulaC14H16N2
Average Molecular Mass212.296 g/mol
Monoisotopic Mass212.131 g/mol
CAS Registry Number119-93-7
IUPAC Name3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine
Traditional Name3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine
SMILESCC1=CC(=CC=C1N)C1=CC=C(N)C(C)=C1
InChI IdentifierInChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3
InChI KeyNUIURNJTPRWVAP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct Parent3,3'-disubstituted benzidines
Alternative Parents
Substituents
  • 3,3'-disubstituted benzidine
  • Aminotoluene
  • Aniline or substituted anilines
  • Toluene
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.074 g/LALOGPS
logP2.44ALOGPS
logP2.99ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)4.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70.68 m³·mol⁻¹ChemAxon
Polarizability25.21 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-2790000000-fd7cfac347210206ffedSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-001i-0900000000-36b5f21038f913d97891Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-03ea-0950000000-f950501bc39d72fddee9Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-10cfdfff3f1e0bfd084eSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-03ea-0950000000-452cec65443da2c5d420Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-64bbbdbdf004b06bceb0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-03di-0390000000-eeb5b464aafb68b4abcaSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-9c82589c480820333127Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0690000000-128797423919dbbdd80fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-0970000000-4caa9bfeefa11e50880bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2900000000-78f1cab0c542f6c33359Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-4eba96dea15385a141d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0190000000-dca4b4b20f95ce6f9bc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dm-3930000000-661894eecbaa246cc298Spectrum
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 IDHMDB0255871
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 ID8106
ChEBI IDNot Available
PubChem Compound ID8413
Kegg Compound IDC14443
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available