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Molecule
Isocarbophos
CAS: 24353-61-5 · C11H16NO4PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24353-61-5
- Molecular Formula
- C11H16NO4PS
- Molecular Mass
- 289.29 g/mol
Identifiers
CAS Registry Number
24353-61-5
SMILES
COP(N)(=S)Oc1ccccc1C(=O)OC(C)C
InChI Key
YFVOXLJXJBQDEF-UHFFFAOYSA-N
InChI
InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)
Names and Synonyms
- Isocarbophos Synonym
- Benzoic acid, 2-[(aminomethoxyphosphinothioyl)oxy]-, 1-methylethyl ester Synonym
- Salicylic acid, isopropyl ester, O-ester with O-methyl phosphoramidothioate Synonym
- Phosphoramidothioic acid, O-methyl ester, O-ester with isopropyl salicylate Synonym
- BAY 93820 Synonym
- Optunal Synonym
- Isocarbophos Synonym
- Isocarbofos Synonym
- Isopropyl O-(methoxyaminothiophosphoryl) salicylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.29 g/mol | CAS Common Chemistry |
| 289.29300000000006 g/mol | RDKit | |
| 289.293 g/mol | RDKit | |
| 289.286 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)C)C=1C=CC=CC1OP(=S)(OC)N | CAS Common Chemistry |
| InChI | InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18) | CAS Common Chemistry |
| InChI Key | InChIKey=YFVOXLJXJBQDEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44 °C | CAS Common Chemistry |
| Name | Isocarbophos | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.78 Ų | RDKit |
| LogP | 2.4602000000000004 | RDKit |
| 2.4602 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 73.10290000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 289.053765622 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 289.29 g/mol. Edit any field — others recompute live.
