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Diisopropyl Fluorophosphate
CAS: 55-91-4 | C6H14FO3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55-91-4
Molecular Formula:
C6H14FO3P
Molecular Mass:
184.15 g/mol
Names and Synonyms:
Diisopropyl Fluorophosphate
Phosphorofluoridic acid, bis(1-methylethyl) ester
Phosphorofluoridic acid, diisopropyl ester
Diflupyl
Diisopropoxyphosphoryl fluoride
Diisopropyl phosphofluoridate
Diisopropyl phosphorofluoridate
Dyflos
Floropryl
Fluorodiisopropyl phosphate
Isoflurophate
Diisopropyl fluorophosphate
Isopropyl fluophosphate ((C3H7O)2FPO)
Isopropyl phosphorofluoridate ((C3H7O)2FPO)
Fluostigmine
DFP (pesticide)
Difluorophate
DFP
Neoglaucit
DFF
O,O-Diisopropyl phosphorofluoridate
Identifiers:
SMILES:
CC(C)OP(=O)(F)OC(C)C
InChI:
InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
Key Properties
Boiling Point
183 °C
CAS Common Chemistry
Melting Point
-82 °C
CAS Common Chemistry
Density
1.06 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 | 184.15 g/mol | CAS Common Chemistry |
| 184.147 g/mol | RDKit | |
| 184.066459158 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.055 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 183 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(F)(OC(C)C)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MUCZHBLJLSDCSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -82 °C | CAS Common Chemistry |
| Name | Diisopropyl fluorophosphate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.9140000000000015 | RDKit |
| Molar Refractivity | 41.15650000000001 | RDKit |
