Coumarin 3,4-epoxide
Basic information
- CAS
143873-69-2- Standard SMILES
O=C1Oc2ccccc2C2OC12- InChIKey
YGDJSRSAEUNWRE-UHFFFAOYSA-N- Molecular formula
- C9H6O3
- Average molar mass
- 162.14 g/mol
- Monoisotopic mass
- 162.03169405
Overview
structure given in first source
Names & identifiers
- Preferred name
- Coumarin 3,4-epoxide
- IUPAC
- 1a,7b-dihydrooxireno[2,3-c]chromen-2-one
Names & synonyms
Coumarin 3,4-epoxide143873-69-2RefChem:1282401a,7b-dihydrooxireno[2,3-c]chromen-2-one3,6-dioxatricyclo[5.4.0.0,2,4]undeca-1(11),7,9-trien-5-oneMKJ2DB9DRSUNII-MKJ2DB9DRS1A,7b-dihydro-2H-oxireno[2,3-c]chromen-2-one1a,7b-Dihydro-2H-oxireno[c][1]benzopyran-2-oneSCHEMBL3366275DTXSID20932132NS00116034
Show more names
EN300-229809342H-Oxireno(C)(1)benzopyran-2-one, 1a,7b-dihydro-Z3847441191
Database identifiers
- CAS
143873-69-2- PubChem CID
- 126771
- DTXSID
DTXSID20932132- EC Number
- 857-960-6
- Nikkaji
- J1.289.897E
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 38.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 226
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Pharmacology
Metabolism/MetabolitesCoumarin 3,4-epoxide is a known human metabolite of coumarin.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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