4,9-Dimethyl-2H-furo(2,3-h)-1-benzopyran-2-one
Basic information
- CAS
22975-76-4- Standard SMILES
Cc1cc(=O)oc2c1ccc1occ(C)c12- InChIKey
ZUOUYRRXKPHFSV-UHFFFAOYSA-N- Molecular formula
- C13H10O3
- Average molar mass
- 214.22 g/mol
- Monoisotopic mass
- 214.06299418
Overview
4,4'-Dimethylangelicin is a furanocoumarin.
Names & identifiers
- Preferred name
- 4,9-Dimethyl-2H-furo(2,3-h)-1-benzopyran-2-one
- IUPAC
- 4,9-dimethylfuro[2,3-h]chromen-2-one
- English name
- 4,4'-dimethylangelicin
- Molecular formula
- C13H10O3
- Molecular weight
- 214.22
Names & synonyms
4,4'-DIMETHYLANGELICIN4,4'-Dimethylisopsoralen22975-76-4AAB2UYA0SRDTXSID801775224,9-DIMETHYL-2H-FURO(2,3-H)-1-BENZOPYRAN-2-ONE4,9-dimethylangelicinRefChem:96270DTXCID401000132H-Furo(2,3-h)-1-benzopyran-2-one, 4,9-dimethyl-4,9-dimethylfuro[2,3-h]chromen-2-one4,4'-Dimethylangelicin plus ultraviolet a radiation
Show more names
2H-Furo[2,3-h]-1-benzopyran-2-one, 4,9-dimethyl-
BRN 01966164,4'-Dimethylisopsoralen plus ultraviolet a radiationUNII-AAB2UYA0SR4,9-Dimethyl-2H-furo(2,3-h)-1-benzopyran-2-one plus ultraviolet a radiationCHEMBL172673CHEBI:824522H-Furo(2,3-h)(1)benzopyran-2-one, 4,9-dimethyl-, plus ultraviolet A radiationC19404
Database identifiers
- CAS
22975-76-4- PubChem CID
- 62767
- DTXSID
DTXSID80177522- ChEMBL
CHEMBL172673- ChEBI
CHEBI:82452- UNII
- AAB2UYA0SR
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 39.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 347
Experimental & physicochemical properties
LogP2.81
Physicochemical properties
- Boiling point
- 314.35 °C · 314.35°C (rough estimate)
- Density
- 1.1956 · 1.1956 (rough estimate)
- refractive index
- 1.509 · 1.5090 (estimate)
- FDA UNII
- 2 UYA0SR · AAB2UYA0SR
- IARC
- 3 · 3 (Vol. Sup 7) 1987
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Carcinogen Classification
4,4'-Dimethylangelicin plus ultraviolet A radiation
Group 3: Not classifiable as to its carcinogenicity to humans
Volume Sup 7: Overall Evaluations of Carcinogenicity: An Updating of IARC Monographs Volumes 1 to 42, 1987; 440 pages; ISBN 92-832-1411-0 (out of print)
1987
1987
Chemistry & industry
Additional notes
DefinitionChEBI: 4,4'-Dimethylangelicin is a furanocoumarin.
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