Back to Search
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 Mass:
136.53 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
Key Properties
Boiling Point
55 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
159-160 °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 | 136.53 g/mol | CAS Common Chemistry |
| 136.534 g/mol | RDKit | |
| 135.9927217 g/mol | RDKit | |
| Boiling Point | 55 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)COC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClO3/c1-3(6)8-2-4(5)7/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HZDNNJABYXNPPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-160 °C | CAS Common Chemistry |
| Name | 2-(Acetyloxy)acetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.31489999999999996 | RDKit |
| Molar Refractivity | 27.49299999999999 | RDKit |
