Benzoic acid, 2-formyl- (CED0181530)

Record Information
Version1.0
Creation Date2026-04-03 12:44:44 UTC
Update Date2026-08-24 23:24:34 UTC
Accession NumberCHEM064478
Identification
Common NameBenzoic acid, 2-formyl-
ClassSmall Molecule
Description
Benzoic acid, 2-formyl- is an organic compound with the chemical formula C8H6O3 and an average molecular weight of 150.13 g/mol. Benzoic acid, 2-formyl- belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This substance is associated with 13 recorded sources. Within the category of electrical and electronic equipment, it is found in or released from antennas, conductors or conductive bodies characterised by the conductive materials, electrically stimulated smoking devices, electrodes, fixed capacitors and their manufacture, and one additional source. In household cleaning and consumer products, it is linked to bleaching agents, cigar cigarettes, perfumes within detergents and soaps, soap detergents, and tobacco smoke filters. Additionally, it is found in food, food processing and cookware, specifically in food preservation and fermentation processes for beer.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
O-Formylbenzoic acidChEBI
Phthalaldehydic acidChEBI
2-Formylbenzoic acidKegg
2-FormylbenzoateKegg
O-FormylbenzoateGenerator
PhthalaldehydateGenerator
2-CarboxybenzaldehydeChEBI
Chemical FormulaC8H6O3
Average Molecular Mass150.133 g/mol
Monoisotopic Mass150.032 g/mol
CAS Registry Number119-67-5
IUPAC Name2-formylbenzoic acid
Traditional Name2-carboxybenzaldehyde
SMILESOC(=O)C1=C(C=O)C=CC=C1
InChI IdentifierInChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)
InChI KeyDYNFCHNNOHNJFG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • 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
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.48 g/LALOGPS
logP1.19ALOGPS
logP1.34ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)4.16ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.9 m³·mol⁻¹ChemAxon
Polarizability14.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2039.0Log mg/kg[1100:3600]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
506AntennasElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
648Nitro DyesTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)19.5402
Aldo-keto reductase family 1 member C1 structureClick to view 3D structureAldo-keto reductase family 1 member C1Q04828HumansPredicted (SEA)12.7673
Click to view 3D structureSortase AQ8CM62Streptococcus mutansPredicted (SEA)13.4679
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)253.944
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)153.674
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)53.0153
Click to view 3D structureNS3A3EZJ3Hepatitis C virusPredicted (SEA)21.2528
Click to view 3D structureHTH-type transcriptional regulator MgrAP0C1S0Staphylococcus aureusPredicted (SEA)4.51525
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)129.385
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)0.0778492
Click to view 3D structureAdvanced glycosylation end product-specific receptorQ63495Rattus norvegicusPredicted (SEA)0.467095
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)65.0819
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)90.3051
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)78.6277
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)12.5337
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)10.5875
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)47.0988
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)28.7264
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)31.5289
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)131.254
Click to view 3D structureMetallo beta-lactamaseQ6TUJ4Pseudomonas aeruginosaPredicted (SEA)0.778492
Click to view 3D structureEukaryotic peptide chain release factor GTP-binding subunitP05453Saccharomyces cerevisiaePredicted (SEA)0.233548
p-hydroxybenzoate hydroxylase structureClick to view 3D structurep-hydroxybenzoate hydroxylaseP00438Pseudomonas fluorescensPredicted (SEA)21.3307
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)5.76084
Transcription factor EB structureClick to view 3D structureTranscription factor EBP19484HumansPredicted (SEA)8.64126
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00059370
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-Carboxybenzaldehyde
Chemspider ID8099
ChEBI ID17605
PubChem Compound ID8406
Kegg Compound IDC03057
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12123834
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12604212
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24862007
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=28166217