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Molecule
Phosalone
CAS: 2310-17-0 · C12H15ClNO4PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2310-17-0
- Molecular Formula
- C12H15ClNO4PS2
- Molecular Mass
- 367.82 g/mol
Identifiers
CAS Registry Number
2310-17-0
SMILES
CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21
InChI Key
IOUNQDKNJZEDEP-UHFFFAOYSA-N
InChI
InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3
Names and Synonyms
- Phosalone Common Name
- Phosphorodithioic acid, S-[(6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl] O,O-diethyl ester Synonym
- Phosphorodithioic acid, O,O-diethyl ester, S-ester with 6-chloro-3-(mercaptomethyl)-2-benzoxazolinone Synonym
- NIA 9241 Synonym
- RP 11974 Synonym
- O,O-Diethyl S-[6-chloro-3-(mercaptomethyl)-2-benzoxazolinone]phosphorodithioate Synonym
- Phosalone Synonym
- Phosalon Synonym
- Zolone PM Synonym
- Zolone Synonym
- Zolone 35EC Synonym
- Phosphorodithioic acid O,O-diethyl S-[(6-chloro-2-oxobenzoxazolin-3-yl)methyl] ester Synonym
- Chipman 11974 Synonym
- Benzophosphate Synonym
- S-[6-Chloro-3-(mercaptomethyl)-2-benzoxazolinone] O,O-diethyl phosphorodithioate Synonym
- 3-(O,O-Diethyldithiophosphorylmethyl)-6-chlorobenzoxazolinone Synonym
- 6-Chloro-3-(O,O-diethyldithiophosphorylmethyl)benzoxazolone Synonym
- S-(6-Chloro-2-oxobenzoxazolin-3-yl)methyl diethyl phosphorothiolothionate Synonym
- Rubitox Synonym
- Agria 1060 Synonym
- Zolone Flo Synonym
- Fosalon Synonym
- KB insectes Synonym
- Fozolone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.82 g/mol | CAS Common Chemistry |
| 367.8160000000001 g/mol | RDKit | |
| 367.816 g/mol | RDKit | |
| 368.807 g/mol | chempirical lib | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.39 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phosalone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2=CC(Cl)=CC=C2N1CSP(=S)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IOUNQDKNJZEDEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47.5-48 °C | CAS Common Chemistry |
| Name | Phosalone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.6 Ų | RDKit |
| LogP | 4.236100000000003 | RDKit |
| 4.2361 | RDKit | |
| 3.91 | chempirical lib | |
| Molar Refractivity | 90.61200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| Exact Mass | 366.98686427 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| 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.
External Resources
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MW = 367.82 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
