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Methacryloyl Chloride
CAS: 920-46-7 | C4H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
920-46-7
Molecular Formula:
C4H5ClO
Molecular Weight:
104.53599999999999 g/mol
Names and Synonyms:
Methacryloyl Chloride
2-Propenoyl chloride, 2-methyl-
Methacryloyl chloride
2-Methyl-2-propenoyl chloride
Methacrylyl chloride
Methacrylic acid chloride
Methacrylic chloride
α-Methylacryloyl chloride
2-Methylpropenoic acid chloride
2-Methylacryloyl chloride
Identifiers:
SMILES:
C=C(C)C(=O)Cl
InChI:
InChI=1S/C4H5ClO/c1-3(2)4(5)6/h1H2,2H3
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 | 104.53599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.00289246 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3279 | RDKit |
| molecular_mass | 104.54 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methacryloyl_chloride None | Legacy Database |
| cas-boiling-point | 96 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C(=C)C None | Legacy Database |
| cas-density | 1.0871 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5ClO/c1-3(2)4(5)6/h1H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VHRYZQNGTZXDNX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -60 °C None | Legacy Database |
| cas-name | Methacryloyl chloride None | Legacy Database |
| wikipedia-name | Methacryloyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.673999999999992 | RDKit |
