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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
Names and Synonyms:
Isocarbophos
Benzoic acid, 2-[(aminomethoxyphosphinothioyl)oxy]-, 1-methylethyl ester
Salicylic acid, isopropyl ester, O-ester with O-methyl phosphoramidothioate
Phosphoramidothioic acid, O-methyl ester, O-ester with isopropyl salicylate
BAY 93820
Optunal
Isocarbophos
Isocarbofos
Isopropyl O-(methoxyaminothiophosphoryl) salicylate
Identifiers:
SMILES:
COP(N)(=S)Oc1ccccc1C(=O)OC(C)C
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)
Key Properties
Melting Point
44 °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 | 289.29 g/mol | CAS Common Chemistry |
| 289.29300000000006 g/mol | RDKit | |
| 289.053765622 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 73.10290000000002 | RDKit |
