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Methylphosphonyl Dichloride
CAS: 676-97-1 | CH3Cl2OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
676-97-1
Molecular Formula:
CH3Cl2OP
Molecular Weight:
132.91400000000002 g/mol
Names and Synonyms:
Methylphosphonyl Dichloride
Phosphonic dichloride, P-methyl-
Phosphonic dichloride, methyl-
P-Methylphosphonic dichloride
Methanephosphonyl chloride
Methylphosphonic dichloride
Methylphosphonic acid dichloride
Dichloromethylphosphine oxide
Methylphosphonyl dichloride
Methylphosphonyl chloride
Methanephosphonodichloridic acid
Methylphosphonodichloridic acid
Methanephosphonyl dichloride
Identifiers:
SMILES:
CP(=O)(Cl)Cl
InChI:
InChI=1S/CH3Cl2OP/c1-5(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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 132.91 g/mol | Legacy Database |
| density | 1.45 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methylphosphonyl_dichloride None | Legacy Database |
| cas-boiling-point | 162 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=P(Cl)(Cl)C None | Legacy Database |
| cas-density | 1.445 g/cm3 @ Temp: 25.3 °C None | Legacy Database |
| cas-inchi | InChI=1S/CH3Cl2OP/c1-5(2,3)4/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SCLFRABIDYGTAZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 33 °C None | Legacy Database |
| cas-name | Methylphosphonic dichloride None | Legacy Database |
| wikipedia-name | Methylphosphonyl dichloride None | Legacy Database |
| LogP | 2.2869 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.91400000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.92985670599998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.236499999999996 | RDKit |
