1-(4-Hydroxy-3-thienyl)ethanone
Basic information
- CAS
5556-16-1- Standard SMILES
CC(=O)c1cscc1O- InChIKey
AJDBMHRSQPGEOV-UHFFFAOYSA-N- Molecular formula
- C6H6O2S
- Average molar mass
- 142.18 g/mol
- Monoisotopic mass
- 142.0088506
Names & identifiers
- Preferred name
- 1-(4-Hydroxy-3-thienyl)ethanone
- IUPAC
- 1-(4-hydroxythiophen-3-yl)ethanone
- English name
- 1-(4-Hydroxy-3-thienyl)ethanone
- Molecular formula
- C6H6O2S
- Molecular weight
- 142.18
Names & synonyms
5556-16-11-(4-HYDROXY-3-THIENYL)ETHANONEEthanone, 1-(4-hydroxy-3-thienyl)-Ketone, 4-hydroxy-3-thienyl methyl1-(4-hydroxythiophen-3-yl)ethan-1-one3-hydroxy-4-acetylthiopheneSCHEMBL1787147DTXSID702041141-(4-Hydroxy-3-thienyl)ethanone #1-(4-hydroxy-thiophen-3-yl)-ethanone
Database identifiers
- CAS
5556-16-1- PubChem CID
- 21716
- DTXSID
DTXSID70204114- Nikkaji
- J101.274F
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 124
Physicochemical properties
- Melting point
- 51 · 51-52 °C
- Boiling point
- 63 · 63-65 °C(Press: 0.2 Torr)
- Density
- 1.305 · 1.305±0.06 g/cm3(Predicted)
- pka
- 9.88 · 9.88±0.10(Predicted)
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Related reactions
2 records
Compound notes
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