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Temefos
CAS: 3383-96-8 | C16H20O6P2S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3383-96-8
Molecular Formula:
C16H20O6P2S3
Molecular Mass:
466.48 g/mol
Names and Synonyms:
Temefos
Phosphorothioic acid, Op,Op′-(thiodi-4,1-phenylene) Op,Op,Op′,Op′-tetramethyl ester
Phosphorothioic acid, O,O′-(thiodi-p-phenylene) O,O,O′,O′-tetramethyl ester
Phosphorothioic acid, O,O′-(thiodi-4,1-phenylene) O,O,O′,O′-tetramethyl ester
Phosphorothioic acid, O,O-dimethyl ester, O,O-diester with 4,4′-thiodiphenol
EI 52160
Experimental Insecticide 52,160
Abate
Biothion
AC 52160
O,O,O′,O′-Tetramethyl O,O′-thiodi-p-phenylene phosphorothioate
Diphos (pesticide)
Temephos
Difos
Difenphos
Diphos
Nephis
Temefos
Nephis 1G
Abathion
Ecopro 1707
Procida
Biothon
ENT 27165
Lavifos
Mosq
Azai-SS
Abate 4E
Mosquit TB 10
Mosquit TB 100
Temecal
O,O,O′,O′-Tetramethyl-O,O′-sulfanediylbis(1,4-phenylene)diphosphorothioate
Identifiers:
SMILES:
COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
InChI:
InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3
Key Properties
Melting Point
30.5 °C
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 | 466.48 g/mol | CAS Common Chemistry |
| 466.47900000000016 g/mol | RDKit | |
| 465.98972461999995 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Temefos | CAS Common Chemistry |
| Canonical SMILES | S=P(OC1=CC=C(SC2=CC=C(OP(=S)(OC)OC)C=C2)C=C1)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WWJZWCUNLNYYAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30.5 °C | CAS Common Chemistry |
| Name | Temephos | CAS Common Chemistry |
| Temefos | CAS Common Chemistry | |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| LogP | 5.630000000000004 | RDKit |
| Molar Refractivity | 114.86900000000001 | RDKit |
