Record Information
Version1.0
Creation Date2016-05-25 03:19:54 UTC
Update Date2016-11-09 01:17:19 UTC
Accession NumberCHEM021314
Identification
Common Name2-naphthoic acid
ClassSmall Molecule
DescriptionA naphthoic acid that is naphthalene carrying a carboxy group at position 2.
Contaminant Sources
  • Suspected Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
2-Naphthalenecarboxylic acidChEBI
beta-Naphthoic acidChEBI
Isonaphthoic acidChEBI
2-NaphthalenecarboxylateGenerator
b-NaphthoateGenerator
b-Naphthoic acidGenerator
beta-NaphthoateGenerator
Β-naphthoateGenerator
Β-naphthoic acidGenerator
IsonaphthoateGenerator
2-NaphthoateGenerator
2-Naphthoic acid, copper (2+) saltMeSH
2-Naphthoic acid, palladium (2+) saltMeSH
2-Naphthoic acid, potassium saltMeSH
2-Naphthoic acid, sodium saltMeSH
2-Naphthoic acid hydrideMeSH
2-Naphthoic acid, ammonium saltMeSH
Chemical FormulaC11H8O2
Average Molecular Mass172.180 g/mol
Monoisotopic Mass172.052 g/mol
CAS Registry NumberNot Available
IUPAC Namenaphthalene-2-carboxylic acid
Traditional Nameβ-naphthoic acid
SMILESOC(=O)C1=CC2=CC=CC=C2C=C1
InChI IdentifierInChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)
InChI KeyUOBYKYZJUGYBDK-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
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.38 g/LALOGPS
logP2.79ALOGPS
logP2.62ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.76 m³·mol⁻¹ChemAxon
Polarizability17.86 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fk9-0900000000-6b21f786012ab27a56ebSpectrum
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 - 35V, Positivesplash10-0002-0900000000-9793681215cbd8ec1691Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0006-0900000000-ff8f6d56c3dd69a90c38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-9e464e484da55c031f83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-0900000000-70e7129b7f9a12179927Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-0900000000-de88b185457b663e8578Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-ffe0e75460ff4f093bc7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-0900000000-cb4c987724f46e724bddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-16561fdbc223845ae3c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0900000000-09b71a37da80e9a79e22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-a7484020502845992af4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0900000000-d3c634ddc466d1220841Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-eda8d7e1fe810f6538c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-ec6816397577a7beb93fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-aefd571d3c27e7b7c9e4Spectrum
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 IDHMDB0245249
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00000736
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID6856
ChEBI ID36106
PubChem Compound IDNot Available
Kegg Compound IDC14101
YMDB IDNot Available
ECMDB IDM2MDB004907
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19005807
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19712381