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Methoxyacetyl Chloride
CAS: 38870-89-2 | C3H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38870-89-2
Molecular Formula:
C3H5ClO2
Molecular Weight:
108.524 g/mol
Names and Synonyms:
Methoxyacetyl Chloride
Acetyl chloride, 2-methoxy-
Acetyl chloride, methoxy-
2-Methoxyacetyl chloride
Methoxyacetyl chloride
α-Methoxyacetyl chloride
Methoxyacetic acid chloride
NSC 82321
Identifiers:
SMILES:
COCC(=O)Cl
InChI:
InChI=1S/C3H5ClO2/c1-6-2-3(4)5/h2H2,1H3
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 |
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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 | 108.524 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 107.99780708 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 | 2 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 | 0.3982000000000001 | RDKit |
| molecular_mass | 108.52 g/mol | Legacy Database |
| cas-boiling-point | 112.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)COC None | Legacy Database |
| cas-inchi | InChI=1S/C3H5ClO2/c1-6-2-3(4)5/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JJKWHOSQTYYFAE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methoxyacetyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.735999999999994 | RDKit |
