Basic information
- CAS
91805-18-4- Standard SMILES
O=c1oc2ccccc2cc1-c1cccs1- InChIKey
AUISNCGJDLDBGR-UHFFFAOYSA-N- Molecular formula
- C13H8O2S
- Average molar mass
- 228.27 g/mol
- Monoisotopic mass
- 228.02450067
Names & identifiers
- Preferred name
- 3-(2-Thienyl)-2H-1-benzopyran-2-one
- IUPAC
- 3-thiophen-2-ylchromen-2-one
- English name
- 2H-1-Benzopyran-2-one, 3-(2-thienyl)-
- Molecular formula
- C13H8O2S
- Molecular weight
- 228.27
Names & synonyms
3-(2-Thienyl)-2H-1-benzopyran-2-one91805-18-4RefChem:273949thienylchromenoneCHEMBL17617573-(Thiophen-2-yl)coumarinSCHEMBL6928495SCHEMBL21496231DTXSID2012937613-(2-thienyl)-2H-chromen-2-oneBDBM503406543-(Thiophen-2-yl)-2H-1-benzopyran-2-one
Show more names
2H-1-Benzopyran-2-one, 3-(2-thienyl)-
Database identifiers
- CAS
91805-18-4- PubChem CID
- 14101461
- DTXSID
DTXSID201293761- ChEMBL
CHEMBL1761757- Nikkaji
- J336.311B
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 54.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Melting point
- 167 °C · 167 °C
- Boiling point
- 416.8 · 416.8±33.0 °C(Predicted)
- Density
- 1.352 · 1.352±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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