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Molecule
O,O-Diethyl O-(4-Methyl-2-Oxo-2H-1-Benzopyran-7-Yl) Phosphorothioate
CAS: 299-45-6 · C14H17O5PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 299-45-6
- Molecular Formula
- C14H17O5PS
- Molecular Mass
- 328.33 g/mol
Identifiers
CAS Registry Number
299-45-6
SMILES
CCOP(=S)(OCC)Oc1ccc2c(C)cc(=O)oc2c1
InChI Key
KNIUHBNRWZGIQQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H17O5PS/c1-4-16-20(21,17-5-2)19-11-6-7-12-10(3)8-14(15)18-13(12)9-11/h6-9H,4-5H2,1-3H3
Names and Synonyms
- O,O-Diethyl O-(4-Methyl-2-Oxo-2H-1-Benzopyran-7-Yl) Phosphorothioate Synonym
- Diethyl (4-methylumbelliferyl) thionophosphate Synonym
- 7-Hydroxy-4-methylcoumarin diethoxythiophosphoric acid ester Synonym
- 4-Methyl-7-hydroxycoumarin diethoxythiophosphate Synonym
- 4-Methylumbelliferone O,O-diethyl thiophosphate Synonym
- Potasan Synonym
- Potasan-G-liquid Synonym
- Phosphorothioic acid, O,O-diethyl O-(4-methyl-2-oxo-2H-1-benzopyran-7-yl) ester Synonym
- Coumarin, 7-hydroxy-4-methyl-, O-ester with O,O-diethyl phosphorothioate Synonym
- Umbelliferone, 4-methyl-, O,O-diethyl phosphorothioate Synonym
- O,O-Diethyl O-(4-methyl-2-oxo-2H-1-benzopyran-7-yl) phosphorothioate Synonym
- E 838 Synonym
- O,O-Diethyl O-(2-keto-4-methyl-7-α′,β′-benzo-α′-pyranyl) thiophosphate Synonym
- O,O-Diethyl O-(4-methyl-7-coumarinyl) phosphorothioate Synonym
- Diethyl methylcoumarinyl thiophosphate Synonym
- O,O-Diethyl O-(4-methylumbelliferone) phosphorothioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.33 g/mol | CAS Common Chemistry |
| 328.3260000000001 g/mol | RDKit | |
| 328.326 g/mol | RDKit | |
| 328.319 g/mol | chempirical lib | |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(OP(=S)(OCC)OCC)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H17O5PS/c1-4-16-20(21,17-5-2)19-11-6-7-12-10(3)8-14(15)18-13(12)9-11/h6-9H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KNIUHBNRWZGIQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | O,O-Diethyl O-(4-methyl-2-oxo-2H-1-benzopyran-7-yl) phosphorothioate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.900000000000006 Ų | RDKit |
| 57.9 Ų | RDKit | |
| LogP | 3.777720000000003 | RDKit |
| 3.7777 | RDKit | |
| Molar Refractivity | 85.38600000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 328.053431274 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 328.33 g/mol. Edit any field — others recompute live.
