2-Naphthalenecarboxylic acid, 1-hydroxy-, phenyl ester (CHEM009915)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:13:19 UTC
Update Date2016-11-09 01:14:06 UTC
Accession NumberCHEM009915
Identification
Common Name2-Naphthalenecarboxylic acid, 1-hydroxy-, phenyl ester
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Phenyl 1-hydroxynaphthalene-2-carboxylic acidGenerator
Phenyl 1-hydroxy-2-naphthoic acidGenerator
Chemical FormulaC17H12O3
Average Molecular Mass264.280 g/mol
Monoisotopic Mass264.079 g/mol
CAS Registry Number132-54-7
IUPAC Namephenyl 1-hydroxynaphthalene-2-carboxylate
Traditional Namephenyl 1-hydroxynaphthalene-2-carboxylate
SMILESOC1=C(C=CC2=CC=CC=C12)C(=O)OC1=CC=CC=C1
InChI IdentifierInChI=1S/C17H12O3/c18-16-14-9-5-4-6-12(14)10-11-15(16)17(19)20-13-7-2-1-3-8-13/h1-11,18H
InChI KeyQHDYIMWKSCJTIM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxylic acids
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid
  • 1-naphthol
  • Salicylic acid or derivatives
  • Phenol ester
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen 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 Solubility0.025 g/LALOGPS
logP4.4ALOGPS
logP4.97ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.28ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity76.29 m³·mol⁻¹ChemAxon
Polarizability28.09 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-00dl-4900000000-12feb742733497c7fb82Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0006-9000000000-7d648688eb17959575ccSpectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0006-9000000000-4aa6102e1838253df02fSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0006-9000000000-1a1fe8784d7cab344a89Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0006-9000000000-25f6a1bcda9d41393d54Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0006-9000000000-a6162c2ee298f057aa08Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0006-9000000000-001d3990e302ee15fb80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0390000000-983f82f1e53981a1efbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-2950000000-d2fe987e2a84dc736a09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-4900000000-21c80f78c8a94b2868cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1090000000-a3d3e1e1d4e6efb08d7aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2190000000-321875ca7207d3f61c77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-3a303e95643ef15b3cffSpectrum
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 IDHMDB0256421
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 ID60571
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available