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(S)-(-)-2-Acetoxypropionyl Chloride
CAS: 36394-75-9 | C5H7ClO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
36394-75-9
Molecular Formula:
C5H7ClO3
Molecular Mass:
150.56 g/mol
Names and Synonyms:
(S)-(-)-2-Acetoxypropionyl Chloride
Propanoyl chloride, 2-(acetyloxy)-, (2S)-
(S)-(-)-2-Acetoxypropionyl chloride
(S)-2-(Acetyloxy)propanoyl chloride
Acetic acid (1S)-2-chloro-1-methyl-2-oxoethyl ester
(1S)-2-Chloro-1-methyl-2-oxoethyl acetate
Acetic acid (1S)-1-(chlorocarbonyl)ethyl ester
(S)-1-Chloro-1-oxopropan-2-yl acetate
(S)-2-Acetoxypropionoyl chloride
(2S)-1-Chloro-1-oxopropan-2-yl acetate
(S)-2-Acetyloxypropionyl chloride
2-(S)-Acetoxypropanoyl chloride
(2S)-2-Acetoxypropionyl chloride
Acetic acid (2S)-1-chloro-1-oxopropan-2-yl ester
(1S)-2-Chloro-1-methyl-2-oxoethyl acetate
Propanoyl chloride, 2-(acetyloxy)-, (S)-
(2S)-2-(Acetyloxy)propanoyl chloride
L-α-Acetoxypropionyl chloride
(S)-2-Acetoxypropanoyl chloride
(S)-2-Acetoxypropionyl chloride
Identifiers:
SMILES:
CC(=O)O[C@@H](C)C(=O)Cl
InChI:
InChI=1S/C5H7ClO3/c1-3(5(6)8)9-4(2)7/h3H,1-2H3/t3-/m0/s1
Key Properties
Boiling Point
58 °C @ Press: 15 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 |
| 150.56099999999998 g/mol | RDKit | |
| 150.008371764 g/mol | RDKit | |
| Boiling Point | 58 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClO3/c1-3(5(6)8)9-4(2)7/h3H,1-2H3/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ALHZEIINTQJLOT-VKHMYHEASA-N | CAS Common Chemistry |
| Name | (S)-(-)-2-Acetoxypropionyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.7034 | RDKit |
| Molar Refractivity | 32.087999999999994 | RDKit |
