Basic information
- CAS
21339-45-7- Standard SMILES
O=c1ccc2c(O)cc3occc3c2o1- InChIKey
OOWBIFOFDYBTAE-UHFFFAOYSA-N- Molecular formula
- C11H6O4
- Average molar mass
- 202.16 g/mol
- Monoisotopic mass
- 202.02660867
Overview
Isobergaptol is a furanocoumarin.
Names & identifiers
- Preferred name
- Isobergaptol
- IUPAC
- 5-hydroxyfuro[2,3-h]chromen-2-one
- English name
- ISOBERGAPTOL
- Molecular formula
- C11H6O4
- Molecular weight
- 202.16
Names & synonyms
Isobergaptol21339-45-75-HYDROXY-2H-FURO[2,3-H]CHROMEN-2-ONE5-HYDROXYFURO[2,3-H]CHROMEN-2-ONE5-hydroxyangelicinCHEBI:81488AKOS040764352C18084Q271554175-hydroxy-furo[2,3-h]chromen-2-one5-Hydroxy-2H-furo[2,3-h]-1-benzopyran-2-one2H-Furo[2,3-h]-1-benzopyran-2-one, 5-hydroxy-
Database identifiers
- CAS
21339-45-7- PubChem CID
- 10198122
- ChEBI
CHEBI:81488- Nikkaji
- J2.374.676J
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 312
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 278 °C · 278 °C
- Boiling point
- 297.1 · 297.1±9.0 °C(Predicted)
- Density
- 1.526 · 1.526
- pka
- 7.68 · 7.68±0.20(Predicted)
Chemistry & industry
Suppliers3 total
EMMX Biotechnology LLC888-539-0666 · [email protected]
湖北萃园生物科技有限公司18162795156 18162795156 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Additional notes
DefinitionChEBI: Isobergaptol is a furanocoumarin.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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