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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 Mass:
108.52 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
Key Properties
Boiling Point
112.5 °C
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 | 108.52 g/mol | CAS Common Chemistry |
| 108.524 g/mol | RDKit | |
| 107.99780708 g/mol | RDKit | |
| Boiling Point | 112.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)COC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClO2/c1-6-2-3(4)5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JJKWHOSQTYYFAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methoxyacetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.3982000000000001 | RDKit |
| Molar Refractivity | 22.735999999999994 | RDKit |
