2-Benzoxazolinone (CHEM020406)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 07:04:34 UTC
Update Date2016-11-09 01:16:12 UTC
Accession NumberCHEM020406
Identification
Common Name2-Benzoxazolinone
ClassSmall Molecule
DescriptionA member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2.
Contaminant Sources
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3H)-1,3-Benzoxazol-2-oneChEBI
2(3H)-BenzoxazoloneChEBI
2,3-Dihydro-2-oxo-1,3-benzoxazoleChEBI
Benzoxazolin-2(3H)-oneChEBI
Benzoxazolin-2-oneChEBI
BenzoxazolinoneChEBI
BenzoxazoloneChEBI
benzo[D]Oxazol-2(3H)-oneChEMBL, HMDB
1,3-Benzoxazol-2(3H)-oneHMDB
2(3H)-BenzoxazolinoneHMDB
2(3H)-Benzoxazolone, 9ciHMDB
2-BenzoxaxololHMDB
2-Benzoxazolinone, 8ciHMDB
2-BenzoxazoloneHMDB
2-Hydroxy-benzoxazoleHMDB
2-HydroxybenzoxazoleHMDB
3H-Benzooxazol-2-oneHMDB
Carbamic acid, (2-hydroxyphenyl)-, gamma-lactoneHMDB
BenzoxalinoneMeSH
Benzoxazolone-2MeSH
2-BenzoxazolinoneMeSH
Benzoxazolone zinc saltMeSH
Chemical FormulaC7H5NO2
Average Molecular Mass135.120 g/mol
Monoisotopic Mass135.032 g/mol
CAS Registry Number59-49-4
IUPAC Name2,3-dihydro-1,3-benzoxazol-2-one
Traditional NameO-phenylene carbamate
SMILESO=C1NC2=CC=CC=C2O1
InChI IdentifierInChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChI KeyASSKVPFEZFQQNQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazoles
Sub ClassBenzoxazolones
Direct ParentBenzoxazolones
Alternative Parents
Substituents
  • Benzoxazolone
  • Benzenoid
  • Heteroaromatic compound
  • Oxazole
  • Azole
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility16.2 g/LALOGPS
logP0.95ALOGPS
logP1.33ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)9.48ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.33 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.26 m³·mol⁻¹ChemAxon
Polarizability12.64 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2900000000-53a6e6944c216f2ff450Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-28cb5d5dabfbd4444d16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-68360d67f7e58d4e47ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-3ef23435b09f8a06712bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-6470f4530d4a76a20c87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-2b15491c747ad923c14bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-47c3f0d3c33c155d00d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-dfaff11718b97e70ed95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-0900000000-efbd7e2e5f22a71e7a7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-1900000000-92ff3f1b4473100dd6bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0900000000-5745440511be52fb47faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-2a9c164d4c68d91f9133Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9300000000-7116d2292c1e693cf11bSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
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 IDHMDB0032931
FooDB IDFDB010916
Phenol Explorer IDNot Available
KNApSAcK IDC00028319
BiGG IDNot Available
BioCyc IDCPD-19393
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID5820
ChEBI ID145233
PubChem Compound ID6043
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12324332
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15181106
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17107811
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19170900
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23033638
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25727347
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=4899480
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=614806
9. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.