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Methyl Dichlorophosphate
CAS: 677-24-7 | CH3Cl2O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
677-24-7
Molecular Formula:
CH3Cl2O2P
Molecular Weight:
148.913 g/mol
Names and Synonyms:
Methyl Dichlorophosphate
Phosphorodichloridic acid, methyl ester
Methyl phosphorodichloridate
Dichloromethoxyphosphine oxide
Methoxyphosphoryl dichloride
Methyl dichlorophosphate
Methyl dichlorophosphinate
Identifiers:
SMILES:
COP(=O)(Cl)Cl
InChI:
InChI=1S/CH3Cl2O2P/c1-5-6(2,3)4/h1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.913 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.924771326 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2184999999999997 | RDKit |
| molecular_mass | 148.91 g/mol | Legacy Database |
| density | 1.49 g/cm³ | Legacy Database |
| cas-boiling-point | 59.5 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=P(Cl)(Cl)OC None | Legacy Database |
| cas-density | 1.4878 g/cm3 @ Temp: 26 °C None | Legacy Database |
| cas-inchi | InChI=1S/CH3Cl2O2P/c1-5-6(2,3)4/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SNVCRNWSNUUGEA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -59 °C None | Legacy Database |
| cas-name | Methyl dichlorophosphate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.321499999999997 | RDKit |
