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Iprobenfos
CAS: 26087-47-8 | C13H21O3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26087-47-8
Molecular Formula:
C13H21O3PS
Molecular Mass:
288.35 g/mol
Names and Synonyms:
Iprobenfos
Phosphorothioic acid, O,O-bis(1-methylethyl) S-(phenylmethyl) ester
Phosphorothioic acid, S-benzyl O,O-diisopropyl ester
Kitazin P
S-Benzyl O,O-diisopropyl phosphorothiolate
S-Benzyl O,O-diisopropyl phosphorothioate
O,O-Diisopropyl S-benzyl thiophosphate
IBP
O,O-Diisopropyl S-benzyl phosphorothioate
S-Benzyl O,O-diisopropyl thiophosphate
O,O-Diisopropyl S-benzyl phosphorothiolate
Kitazin L
Ricid II
Ricid P
Iprobenfos
Isokitazine
Kitazin 17
Tagkit
Identifiers:
SMILES:
CC(C)OP(=O)(OC(C)C)SCc1ccccc1
InChI:
InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
Key Properties
Boiling Point
126 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.10 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 | 288.35 g/mol | CAS Common Chemistry |
| 288.349 g/mol | RDKit | |
| 288.09490216200004 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1001 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 126 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(OC(C)C)(OC(C)C)SCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FCOAHACKGGIURQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Iprobenfos | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 4.877900000000004 | RDKit |
| Molar Refractivity | 77.78550000000006 | RDKit |
