1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol (CHEM027197)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:33:59 UTC
Update Date2016-11-09 01:18:24 UTC
Accession NumberCHEM027197
Identification
Common Name1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol
ClassSmall Molecule
Description1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol is a food dye; delisted for foods by FDA.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-((2,5-Dimethylphenyl)azo)-2-naphthalenolHMDB
1-(2,5-xylylazo)-2-NaphtholHMDB
1-(2,5-xylylazo)-2-Naphthol, 8ciHMDB
1-xylylazo-2-NaphtholHMDB
Chemical FormulaC18H16N2O
Average Molecular Mass276.332 g/mol
Monoisotopic Mass276.126 g/mol
CAS Registry Number85-82-5
IUPAC Name1-[(E)-2-(2,5-dimethylphenyl)diazen-1-yl]naphthalen-2-ol
Traditional Name1-xylylazo-2-naphthol
SMILESCC1=CC(\N=N\C2=C(O)C=CC3=CC=CC=C23)=C(C)C=C1
InChI IdentifierInChI=1S/C18H16N2O/c1-12-7-8-13(2)16(11-12)19-20-18-15-6-4-3-5-14(15)9-10-17(18)21/h3-11,21H,1-2H3/b20-19+
InChI KeyVUSAIZBVVMZCCH-FMQUCBEESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthols and derivatives
Direct ParentNaphthols and derivatives
Alternative Parents
Substituents
  • 2-naphthol
  • P-xylene
  • Xylene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.0022 g/LALOGPS
logP5.45ALOGPS
logP6.09ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)0.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.95 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity88.89 m³·mol⁻¹ChemAxon
Polarizability31.2 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014j-2970000000-75e546361332cb311fe3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00e9-5696000000-281bd8bfa10c77dc3ff5Spectrum
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, Positivesplash10-004i-0790000000-8c9dd91d8e28f1a62454Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a7i-1930000000-3c9ca5ff4ad8b6142ed4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-d0c4f5cb8f08d42a6664Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0690000000-152c01770946519638d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05r0-0940000000-6b292b85bd102704c7efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0api-2900000000-6a69754dfb6aff19b981Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0490000000-c7697c9c7b0945bb8c64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0930000000-0e13aa08182739bb8e5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-2910000000-a961d648a9cabd41df32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-2d992a3c6212e763fa4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0690000000-4e10523a069adbc36387Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lfr-1920000000-feefee6974e311d64117Spectrum
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 IDHMDB0032889
FooDB IDFDB010871
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID20152670
ChEBI ID138774
PubChem Compound IDNot Available
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.