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Molecule
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
Identifiers
CAS Registry Number
26087-47-8
SMILES
CC(C)OP(=O)(OC(C)C)SCc1ccccc1
InChI Key
FCOAHACKGGIURQ-UHFFFAOYSA-N
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
Names and Synonyms
- Iprobenfos Synonym
- Phosphorothioic acid, O,O-bis(1-methylethyl) S-(phenylmethyl) ester Synonym
- Phosphorothioic acid, S-benzyl O,O-diisopropyl ester Synonym
- Kitazin P Synonym
- S-Benzyl O,O-diisopropyl phosphorothiolate Synonym
- S-Benzyl O,O-diisopropyl phosphorothioate Synonym
- O,O-Diisopropyl S-benzyl thiophosphate Synonym
- IBP Synonym
- O,O-Diisopropyl S-benzyl phosphorothioate Synonym
- S-Benzyl O,O-diisopropyl thiophosphate Synonym
- O,O-Diisopropyl S-benzyl phosphorothiolate Synonym
- Kitazin L Synonym
- Ricid II Synonym
- Ricid P Synonym
- Iprobenfos Synonym
- Isokitazine Synonym
- Kitazin 17 Synonym
- Tagkit Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.35 g/mol | CAS Common Chemistry |
| 288.349 g/mol | RDKit | |
| 288.342 g/mol | chempirical lib | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1001 g/cm3 @ 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 |
| 4.8779 | RDKit | |
| Molar Refractivity | 77.78550000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 288.09490216200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 288.35 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
