Basic information
- CAS
487-06-9- Standard SMILES
COc1cc(OC)c2ccc(=O)oc2c1- InChIKey
NXJCRELRQHZBQA-UHFFFAOYSA-N- Molecular formula
- C11H10O4
- Average molar mass
- 206.19 g/mol
- Monoisotopic mass
- 206.0579088
Overview
5,7-dimethoxy-1-benzopyran-2-one is a member of coumarins.
Names & identifiers
- Preferred name
- 5,7-Dimethoxycoumarin
- IUPAC
- 5,7-dimethoxychromen-2-one
- English name
- 5,7-Dimethoxycoumarin
- Molecular formula
- C11H10O4
- Molecular weight
- 206.19
Names & synonyms
citropten5,7-Dimethoxycoumarin487-06-9Limettin5,7-dimethoxychromen-2-oneJWE1QQ247NNSC-102793RefChem:528261207-646-45,7-Dimethoxy-2H-chromen-2-oneCitropteneLimetin
Show more names
NSC 217987CITROPTEN(P)
Citraptene2H-1-Benzopyran-2-one, 5,7-dimethoxy-COUMARIN, 5,7-DIMETHOXY-5,7-Dimethoxy-2-benzopyroneMFCD000068705,7-Dimethoxy-chromen-2-one5,7-Dimethoxy-2H-1-benzopyran-2-oneNSC 102793
Database identifiers
- CAS
487-06-9- PubChem CID
- 2775
- DTXSID
DTXSID1041421- ChEMBL
CHEMBL481049- ChEBI
CHEBI:113528- UNII
- JWE1QQ247N
- EC Number
- 207-646-4
- Nikkaji
- J6.016J
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 274
Experimental & physicochemical properties
Melting Point147 °C
Physical DescriptionSolid
Collision Cross Section
139.1 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID1041421]
137.19 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
138.3 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 146 · 146-149 °C (lit.)
- Boiling point
- 305.04 °C · 305.04°C (rough estimate)
- Density
- 1.2607 · 1.2607 (rough estimate)
- refractive index
- 1.457 · 1.4570 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Acetonitrile (Slightly), Chloroform (Slightly)
- form
- Solid
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 4.9% (2 of 41) of reports.
Warning
H317 (92.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationRegulation (EC) No 1831/2003 (amended)
Hazard Classes and CategoriesSkin Sens. 1 (92.7%)
Safety data
- wgk
- 3
- rtecs
- GN6530000
- hs_code
- 2932209090
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
Usesphotosensitizing agent
Uses5,7-Dimethoxycoumarin is a derivitized coumarin compound.
General Description5,7-dimethoxycoumarin is isolated and identified from leaves and fruits of Pelea anisata H. Mann, a plant whose fruit are used in the construction of mohikana leis. It induces frameshift mutagenesis in bacteria. It also causes lethal photosensitization and the formation of sister chromatid exchanges in Chinese hamster cells.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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