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Showing Compound 5-Chloro-6-methoxy-2(3H)-benzoxazolone (FDB010823)

Record Information
Version1.0
Creation date2010-04-08 22:09:19 UTC
Update date2019-11-26 03:04:10 UTC
Primary IDFDB010823
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Chloro-6-methoxy-2(3H)-benzoxazolone
Description5-Chloro-6-methoxy-2(3H)-benzoxazolone 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. 5-Chloro-6-methoxy-2(3H)-benzoxazolone has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 5-chloro-6-methoxy-2(3H)-benzoxazolone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Chloro-6-methoxy-2(3H)-benzoxazolone.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
5-chloro-6-Methoxy-2-benzoxazolinoneHMDB
5-Chloro-6-methoxy-2-benzoxazolinonedb_source
5-Chloro-6-methoxy-2(3H)-benzoxazolonedb_source
Predicted Properties
PropertyValueSource
Water Solubility2.11 g/LALOGPS
logP2.01ALOGPS
logP1.78ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.56ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.56 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.53 m³·mol⁻¹ChemAxon
Polarizability17.87 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H6ClNO3
IUPAC name5-chloro-6-methoxy-2,3-dihydro-1,3-benzoxazol-2-one
InChI IdentifierInChI=1S/C8H6ClNO3/c1-12-6-3-7-5(2-4(6)9)10-8(11)13-7/h2-3H,1H3,(H,10,11)
InChI KeyQQQYQWNSMUHSCK-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(Cl)C=C2NC(=O)OC2=C1
Average Molecular Weight199.591
Monoisotopic Molecular Weight199.00362077
Classification
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
  • Anisole
  • Alkyl aryl ether
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Azole
  • Oxazole
  • Heteroaromatic compound
  • Ether
  • Azacycle
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 48.14%; H 3.03%; Cl 17.76%; N 7.02%; O 24.05%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5-Chloro-6-methoxy-2(3H)-benzoxazolone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4j-1900000000-47d76ce9a24926cfc293Spectrum
Predicted GC-MS5-Chloro-6-methoxy-2(3H)-benzoxazolone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-9d481ce6d834f682cdd42016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-a4323bb568a1db4925872016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ff0-0910000000-9d2280288b4bd777e3b22016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-db3bc7de39ee6e0887272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-8c536fb3a9019d6947cc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-2900000000-04670dc11305b01b1fc22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-4afc2c0d5a6f949692642021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-8900000000-e3c1d2176051e207f58b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-8e3e779f63bc23dd93872021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-cc602e410a54a6bd5a542021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0190000000-b9f27cb9940f6edd19bb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-084m-3900000000-4d43213736573e30512a2021-09-24View Spectrum
NMRNot Available
ChemSpider ID14874
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID15636
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32846
CRC / DFC (Dictionary of Food Compounds) IDKCT40-U:FOV94-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference