5-Methyl-2H-furo(2,3-h)-1-benzopyran-2-one
Basic information
- CAS
73459-03-7- Standard SMILES
Cc1cc2occc2c2oc(=O)ccc12- InChIKey
ZJVOHJVSTORGLI-UHFFFAOYSA-N- Molecular formula
- C12H8O3
- Average molar mass
- 200.19 g/mol
- Monoisotopic mass
- 200.04734411
Overview
5-methylisopsoralen is a white fibrous crystalline solid. (NTP, 1992)
Names & identifiers
- Preferred name
- 5-Methyl-2H-furo(2,3-h)-1-benzopyran-2-one
- IUPAC
- 5-methylfuro[2,3-h]chromen-2-one
- English name
- 5-methylangelicin
- Molecular formula
- C12H8O3
- Molecular weight
- 200.19
Names & synonyms
5-Methylangelicin5-Methylisopsoralen73459-03-75-Methyl-2H-furo(2,3-h)-1-benzopyran-2-oneGKJ4N5T6Q4DTXSID50368942H-Furo(2,3-h)-1-benzopyran-2-one, 5-methyl-2H-Furo[2,3-h]-1-benzopyran-2-one, 5-methyl-5-Methyl-2H-furo[2,3-h]-1-benzopyran-2-oneRefChem:537242DTXCID30168945-methylfuro[2,3-h]chromen-2-one
Show more names
8-Methyl-2H-furo[2,3-h]-1-benzopyran-2-one8-Methyl-2H-furo[2,3-h][1]benzopyran-2-one2-Methyl-3,9-dioxa-8H-benzo[e]indene-8-one
BRN 4428822Methylangelicin, 5-4-Hydroxy-6-methyl-5-benzofuranacrylic acid gamma-lactoneCHEMBL352646SCHEMBL1115503NIOSH/LV1453000CHEBI:824832H-FURO(2,3-H)(1)BENZOPYRAN-2-ONE, 5-METHYL-
Database identifiers
- CAS
73459-03-7- PubChem CID
- 62267
- DTXSID
DTXSID5036894- ChEMBL
CHEMBL352646- ChEBI
CHEBI:82483- UNII
- GKJ4N5T6Q4
- Nikkaji
- J69.821K
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 39.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 310
Experimental & physicochemical properties
LogP2.5
Physical Description5-methylisopsoralen is a white fibrous crystalline solid. (NTP, 1992)
Physicochemical properties
- Boiling point
- 297.91 °C · 297.91°C (rough estimate)
- Density
- 1.2206 · 1.2206 (rough estimate)
- refractive index
- 1.555 · 1.5550 (estimate)
- IARC
- 3 · 3 (Vol. Sup 7) 1987
- EPA Substance Registry System
- 5 · 5-Methylisopsoralen (73459-03-7)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
Safety & protection
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill ResponseSTORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Toxicology
Chemistry & industry
Applications
General DescriptionWhite fibrous crystalline solid.
Additional notes
DefinitionChEBI: 5-Methylangelicin is a furanocoumarin.
Related reactions
1 records
Compound notes
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