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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 Mass:
148.91 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
Key Properties
Boiling Point
59.5 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
-59 °C
CAS Common Chemistry
Density
1.49 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 | 148.91 g/mol | CAS Common Chemistry |
| 148.913 g/mol | RDKit | |
| 147.924771326 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.4878 g/cm3 @ Temp: 26 °C | CAS Common Chemistry | |
| Boiling Point | 59.5 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(Cl)(Cl)OC | CAS Common Chemistry |
| InChI | InChI=1S/CH3Cl2O2P/c1-5-6(2,3)4/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SNVCRNWSNUUGEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -59 °C | CAS Common Chemistry |
| Name | Methyl dichlorophosphate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2184999999999997 | RDKit |
| Molar Refractivity | 26.321499999999997 | RDKit |
