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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 Mass:
132.91 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
Key Properties
Boiling Point
162 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
33 °C
CAS Common Chemistry
Density
1.45 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 | 132.91 g/mol | CAS Common Chemistry |
| 132.91400000000002 g/mol | RDKit | |
| 131.92985670599998 g/mol | RDKit | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.445 g/cm3 @ Temp: 25.3 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylphosphonyl_dichloride | CAS Common Chemistry |
| Boiling Point | 162 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(Cl)(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/CH3Cl2OP/c1-5(2,3)4/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SCLFRABIDYGTAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C | CAS Common Chemistry |
| Name | Methylphosphonic dichloride | CAS Common Chemistry |
| Methylphosphonyl dichloride | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.2869 | RDKit |
| Molar Refractivity | 25.236499999999996 | RDKit |
