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Isofenphos
CAS: 25311-71-1 | C15H24NO4PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25311-71-1
Molecular Formula:
C15H24NO4PS
Molecular Mass:
345.40 g/mol
Names and Synonyms:
Isofenphos
Benzoic acid, 2-[[ethoxy[(1-methylethyl)amino]phosphinothioyl]oxy]-, 1-methylethyl ester
Salicylic acid, isopropyl ester, O-ester with O-ethyl isopropylphosphoramidothioate
Phosphoramidothioic acid, isopropyl-, O-ethyl ester, O-ester with isopropyl salicylate
BAY 92114
Isophenphos
Isofenphos
SRA 12869
Oftanol
Bayer 92114
Amaze
Pryfon 6
Pyfron 6
Identifiers:
SMILES:
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
InChI:
InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)
Key Properties
Boiling Point
120 °C @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
<-12 °C
CAS Common Chemistry
Density
1.13 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 | 345.40 g/mol | CAS Common Chemistry |
| 345.4010000000002 g/mol | RDKit | |
| 345.11636587799995 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.131 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 120 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)C=1C=CC=CC1OP(=S)(OCC)NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22) | CAS Common Chemistry |
| InChI Key | InChIKey=HOQADATXFBOEGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-12 °C | CAS Common Chemistry |
| Name | Isofenphos | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.790000000000006 Ų | RDKit |
| LogP | 3.8896000000000033 | RDKit |
| Molar Refractivity | 91.80420000000005 | RDKit |
