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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
Names and Synonyms:
Phosalone
Phosphorodithioic acid, S-[(6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl] O,O-diethyl ester
Phosphorodithioic acid, O,O-diethyl ester, S-ester with 6-chloro-3-(mercaptomethyl)-2-benzoxazolinone
NIA 9241
RP 11974
O,O-Diethyl S-[6-chloro-3-(mercaptomethyl)-2-benzoxazolinone]phosphorodithioate
Phosalone
Phosalon
Zolone PM
Zolone
Zolone 35EC
Phosphorodithioic acid O,O-diethyl S-[(6-chloro-2-oxobenzoxazolin-3-yl)methyl] ester
Chipman 11974
Benzophosphate
S-[6-Chloro-3-(mercaptomethyl)-2-benzoxazolinone] O,O-diethyl phosphorodithioate
3-(O,O-Diethyldithiophosphorylmethyl)-6-chlorobenzoxazolinone
6-Chloro-3-(O,O-diethyldithiophosphorylmethyl)benzoxazolone
S-(6-Chloro-2-oxobenzoxazolin-3-yl)methyl diethyl phosphorothiolothionate
Rubitox
Agria 1060
Zolone Flo
Fosalon
KB insectes
Fozolone
Identifiers:
SMILES:
CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21
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
Key Properties
Melting Point
47.5-48 °C
CAS Common Chemistry
Density
1.39 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.82 g/mol | CAS Common Chemistry |
| 367.8160000000001 g/mol | RDKit | |
| 366.98686427 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 90.61200000000002 | RDKit |
