Coumarin, 3-ethyl-
Basic information
- CAS
66898-39-3- Standard SMILES
CCc1cc2ccccc2oc1=O- InChIKey
LKAXCASKXOSFIU-UHFFFAOYSA-N- Molecular formula
- C11H10O2
- Average molar mass
- 174.2 g/mol
- Monoisotopic mass
- 174.06807956
Names & identifiers
- Preferred name
- Coumarin, 3-ethyl-
- IUPAC
- 3-ethylchromen-2-one
- English name
- 3-ethylchromen-2-one
- Molecular formula
- C11H10O2
- Molecular weight
- 174.2
Names & synonyms
3-EthylcoumarinCOUMARIN, 3-ETHYL-3-Ethyl-2H-1-benzopyran-2-one2H-1-Benzopyran-2-one, 3-ethyl-66898-39-3BRN 0133158DTXSID802170385-17-10-00185 (Beilstein Handbook Reference)NSC 20101RefChem:334414DTXCID80139529ethylco umarin
Show more names
3-ethylchromen-2-one
NSC20101SCHEMBL294595SCHEMBL1619109SCHEMBL2221401SCHEMBL30594160NSC-20101AKOS006373853
Database identifiers
- CAS
66898-39-3- PubChem CID
- 48226
- DTXSID
DTXSID80217038- Nikkaji
- J1.690.162H
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Melting point
- 72.3 °C · 72.3°C
- Boiling point
- 299 °C · 299°C (estimate)
- Density
- 1.0844 · 1.0844 (rough estimate)
- refractive index
- 1.552 · 1.5520 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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