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2-(Acetyloxy)Acetyl Chloride
CAS: 13831-31-7 | C4H5ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13831-31-7
Molecular Formula:
C4H5ClO3
Molecular Weight:
136.534 g/mol
Names and Synonyms:
2-(Acetyloxy)Acetyl Chloride
(Chlorocarbonyl)methyl acetate
Acetyl chloride, 2-(acetyloxy)-
Glycoloyl chloride, acetate
Acetyl chloride, (acetyloxy)-
2-(Acetyloxy)acetyl chloride
Acetoxyacetyl chloride
Acetylglycoloyl chloride
2-Acetoxyacetyl chloride
(Acetyloxy)acetyl chloride
α-Acetoxyacetyl chloride
Acetic acid (chlorocarbonyl)methyl ester
2-Chloro-2-oxoethyl acetate
Identifiers:
SMILES:
CC(=O)OCC(=O)Cl
InChI:
InChI=1S/C4H5ClO3/c1-3(6)8-2-4(5)7/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 |
|---|
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 | 136.534 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.9927217 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.31489999999999996 | RDKit |
| molecular_mass | 136.53 g/mol | Legacy Database |
| cas-boiling-point | 55 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=C(Cl)COC(=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5ClO3/c1-3(6)8-2-4(5)7/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HZDNNJABYXNPPV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 159-160 °C None | Legacy Database |
| cas-name | 2-(Acetyloxy)acetyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.49299999999999 | RDKit |
