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1-(Acetyloxy)-3-Chloro-2-Propanone
CAS: 40235-68-5 | C5H7ClO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
40235-68-5
Molecular Formula:
C5H7ClO3
Molecular Mass:
150.56 g/mol
Names and Synonyms:
1-(Acetyloxy)-3-Chloro-2-Propanone
2-Propanone, 1-(acetyloxy)-3-chloro-
2-Propanone, 1-chloro-3-hydroxy-, acetate
1-(Acetyloxy)-3-chloro-2-propanone
3-Chloro-2-oxo-1-propanol, acetate
1-Chloro-3-acetoxy-2-propanone
1-Acetoxy-3-chloro-2-propanone
Chloroacetol acetate
1-Acetoxy-3-chloroacetone
3-Chloro-2-oxopropyl acetate
1-Acetyloxy-3-chloroacetone
Identifiers:
SMILES:
CC(=O)OCC(=O)CCl
InChI:
InChI=1S/C5H7ClO3/c1-4(7)9-3-5(8)2-6/h2-3H2,1H3
Key Properties
Boiling Point
112-114 °C @ Press: 16 Torr
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 | 150.56 g/mol | CAS Common Chemistry |
| 150.561 g/mol | RDKit | |
| 150.008371764 g/mol | RDKit | |
| Boiling Point | 112-114 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(=O)CCl)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClO3/c1-4(7)9-3-5(8)2-6/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LCMPIWIWBGHBOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Acetyloxy)-3-chloro-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.35739999999999994 | RDKit |
| Molar Refractivity | 32.35999999999999 | RDKit |
