Phosphorothioic acid, O,O-diethyl ester, O-ester with 3-hydroxycumarin
Basic information
- CAS
4935-28-8- Standard SMILES
CCOP(=S)(OCC)Oc1cc2ccccc2oc1=O- InChIKey
LWRAXFXWIOKUAY-UHFFFAOYSA-N- Molecular formula
- C13H15O5PS
- Average molar mass
- 314.3 g/mol
- Monoisotopic mass
- 314.03778175
Names & identifiers
- Preferred name
- Phosphorothioic acid, O,O-diethyl ester, O-ester with 3-hydroxycumarin
- IUPAC
- 3-diethoxyphosphinothioyloxychromen-2-one
- English name
- Thiophosphoric acid O,O-diethyl O-(coumarin-3-yl) ester
- Molecular formula
- C13H15O5PS
- Molecular weight
- 314.29
Names & synonyms
4935-28-8Phosphorothioic acid, O,O-diethyl ester, O-ester with 3-hydroxycumarinRefChem:1095466Niagara 9227NIA-9227MRC 441ENT 27,144O,O-Diethyl phosphorothioate O-ester with 3-hydroxycoumarinPhosphorothioic acid, O,O-diethyl O-(2-oxo-2H-1-benzopyran-3-yl) esterO,O-Diethyl O-(2-oxo-2H-1-benzopyran-3-yl)phosphorothioateThiophosphoric acid O,O-diethyl O-(coumarin-3-yl) esterDTXSID00964214
Show more names
ENT-27144Niagara-92273-diethoxyphosphinothioyloxychromen-2-oneCoumarin, 3-hydroxy-, O-ester with O,O-diethyl phosphorothioate (7CI,8CI)
O,O-Diethyl O-(2-oxo-2H-1-benzopyran-3-yl) phosphorothioate
Database identifiers
- CAS
4935-28-8- PubChem CID
- 78647
- DTXSID
DTXSID00964214- Nikkaji
- J53.825F
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 86.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 426
Physicochemical properties
- Melting point
- 61 · 61-63 °C
- Boiling point
- 415.4 · 415.4±55.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…