Angelicin

Angelicin is the parent compound in a family of naturally occurring organic compounds known as the angular furanocoumarins. Structurally, it can be considered as benzapyra-2-one fused with a furan moiety in the 7,8-position. Angelicin is commonly found in certain Apiaceae and Fabaceae plant species such as Bituminaria bituminosa. It has a skin permeability coefficient (LogKp) of -2.46. The maximum absorption is observed at 300 nm. The 1HNMR spectrum is available; the infrared and mass spectra of angelicin can be found in this database. The sublimation of angelicin occurs at 120 °C and the pressure of 0.13 Pa. Angelicin is a coumarin.

Angelicin
Names
Pronunciation ˈeɪn.dʒəlaɪ.sɪn
Preferred IUPAC name
2H-Furo[2,3-h][1]benzopyran-2-one
Other names
Isopsoralen, 2H-furo[2,3-h]chromen-2-one, furo[2,3-h]chromen-2-one
Identifiers
3D model (JSmol)
ChEBI
ChEMBL
ChemSpider
ECHA InfoCard 100.164.795
KEGG
PubChem CID
UNII
  • InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H Y
    Key: XDROKJSWHURZGO-UHFFFAOYSA-N Y
  • InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
SMILES
  • O=C\2Oc3c1ccoc1ccc3/C=C/2
Properties
C11H6O3
Molar mass 186.166 g·mol−1
Appearance pale yellow crystals
Melting point 134°C
Boiling point 362.6°C
10 mM in DMSO
log P 1.97
Hazards
Occupational safety and health (OHS/OSH):
Main hazards
 photosensitizer, vesicant, carcinogen
Flash point 173.1°C
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
N verify (what is YN ?)
Infobox references
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