Record Information
Version1.0
Creation Date2016-05-19 02:45:34 UTC
Update Date2016-11-09 01:13:47 UTC
Accession NumberCHEM008406
Identification
Common Name2-Chlorosyringaldehyde
ClassSmall Molecule
Description
Contaminant Sources
  • My Exposome Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
2-ChlorosyringaldehydeMeSH
Chemical FormulaC9H9ClO4
Average Molecular Mass216.620 g/mol
Monoisotopic Mass216.019 g/mol
CAS Registry Number76341-69-0
IUPAC Name2-chloro-4-hydroxy-3,5-dimethoxybenzaldehyde
Traditional Name2-chloro-4-hydroxy-3,5-dimethoxybenzaldehyde
SMILESCOC1=C(O)C(OC)=C(Cl)C(C=O)=C1
InChI IdentifierInChI=1S/C9H9ClO4/c1-13-6-3-5(4-11)7(10)9(14-2)8(6)12/h3-4,12H,1-2H3
InChI KeyGRIHRCLOUQZXPD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Hydroxybenzaldehyde
  • Anisole
  • Benzaldehyde
  • Benzoyl
  • 3-halophenol
  • 3-chlorophenol
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Aryl-aldehyde
  • Halobenzene
  • Chlorobenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Vinylogous halide
  • Ether
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organohalogen compound
  • Aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.81 g/LALOGPS
logP2.36ALOGPS
logP1.67ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)6.66ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.35 m³·mol⁻¹ChemAxon
Polarizability19.74 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-c59c4730035b4c6e33acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0290000000-6859eb701577deb990b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-1920000000-612f41988a923a149745Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-836a0e4e642db7f8438fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0970000000-598e838dc4c38d5107e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-2900000000-6fc1eb03abebb0d14364Spectrum
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 IDNot Available
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID53479
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available