1,2-Benzenedicarboxaldehyde (CHEM017349)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:15:49 UTC
Update Date2016-11-09 01:15:34 UTC
Accession NumberCHEM017349
Identification
Common Name1,2-Benzenedicarboxaldehyde
ClassSmall Molecule
DescriptionA dialdehyde in which two formyl groups are attached to adjacent carbon centres on a benzene ring.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-BenzenedicarboxaldehydeChEBI
1,2-DiformylbenzeneChEBI
O-PhthalaldehydeChEBI
O-PhthaldehydeChEBI
O-PhthaldialdehydeChEBI
O-PhthalicdicarboxaldehydeChEBI
OPAChEBI
OPTAChEBI
PhthalaldialdehydeChEBI
PhthaldialdehydeChEBI
Phthalic aldehydeChEBI
Phthalic dialdehydeChEBI
Phthalic dicarboxaldehydeChEBI
PhthalyldicarboxaldehydeChEBI
DisopaKegg
ortho Phthalic aldehydeMeSH
O PhthalaldehydeMeSH
ortho PhthalaldehydeMeSH
O PhthaldialdehydeMeSH
Aldehyde, ortho-phthalicMeSH
ortho-Phthalic aldehydeMeSH
OrthophthaldialdehydeMeSH
Ortho-phthalaldehydeMeSH
Chemical FormulaC8H6O2
Average Molecular Mass134.134 g/mol
Monoisotopic Mass134.037 g/mol
CAS Registry Number643-79-8
IUPAC Namebenzene-1,2-dicarbaldehyde
Traditional Namephthalaldehyde
SMILESO=CC1=CC=CC=C1C=O
InChI IdentifierInChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H
InChI KeyZWLUXSQADUDCSB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility1.76 g/LALOGPS
logP1.28ALOGPS
logP1.4ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.23 m³·mol⁻¹ChemAxon
Polarizability13.09 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-001i-3900000000-4980d47fae0e8303c70dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-6147da3decd14d92fc17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-c35aad7dc4c46cae10dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9500000000-e5ff41cd1dec5ebaa0ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-9ca580eb68e7ee3314e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-afd576dde461f616aac6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9500000000-1e6596a60770db103a9cSpectrum
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 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 IDHMDB0255866
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-15790
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPhthalaldehyde
Chemspider ID4642
ChEBI ID70851
PubChem Compound IDNot Available
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=22125154
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22142597
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22209913
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22265492
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22274813
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22302311
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=22362604
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=22365687
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22386808
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=22387681
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=22456683
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=22475518
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=22565021
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=22655374
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=22679834
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=22727326
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=22750687
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=22919412
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=22940347
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=22953887
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=22980868
22. https://www.ncbi.nlm.nih.gov/pubmed/?term=23017876
23. https://www.ncbi.nlm.nih.gov/pubmed/?term=23018892
24. https://www.ncbi.nlm.nih.gov/pubmed/?term=23055332
25. https://www.ncbi.nlm.nih.gov/pubmed/?term=23084889
26. https://www.ncbi.nlm.nih.gov/pubmed/?term=23099097