2,3-Dihydrobenzofuran (CHEM022415)

Record Information
Version1.0
Creation Date2016-05-25 18:31:57 UTC
Update Date2026-08-25 04:13:08 UTC
Accession NumberCHEM022415
Identification
Common Name2,3-Dihydrobenzofuran
ClassSmall Molecule
Description
A member of the class of 1-benzofurans that is the 2,3-dihydroderivative of benzofuran.
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CoumaranChEBI
2,3-Dihydro-1-benzofuranHMDB
2,3-Dihydro-benzofuraHMDB
2,3-DihydrobenzofuraneHMDB
Coumaran (2,3-dihydrobenzofuran)HMDB
DihydrobenzofuranHMDB
DihydrocoumaroneHMDB
KumaranHMDB
Chemical FormulaC8H8O
Average Molecular Mass120.149 g/mol
Monoisotopic Mass120.058 g/mol
CAS Registry Number496-16-2
IUPAC Name2,3-dihydro-1-benzofuran
Traditional Name2,3-dihydrobenzofuran
SMILES[H]C1=C([H])C([H])=C2C(OC([H])([H])C2([H])[H])=C1[H]
InChI IdentifierInChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2
InChI KeyHBEDSQVIWPRPAY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassCoumarans
Sub ClassNot Available
Direct ParentCoumarans
Alternative Parents
Substituents
  • Coumaran
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility2.27 g/LALOGPS
logP2.16ALOGPS
logP1.86ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.83 m³·mol⁻¹ChemAxon
Polarizability13.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0013815
FooDB IDFDB111651
Phenol Explorer IDNot Available
KNApSAcK IDC00039027
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21106522
ChEBI ID87607
PubChem Compound ID10329
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=24078598