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Molecule
(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
Identifiers
CAS Registry Number
36394-75-9
SMILES
CC(=O)O[C@@H](C)C(=O)Cl
InChI Key
ALHZEIINTQJLOT-VKHMYHEASA-N
InChI
InChI=1S/C5H7ClO3/c1-3(5(6)8)9-4(2)7/h3H,1-2H3/t3-/m0/s1
Names and Synonyms
- (S)-(-)-2-Acetoxypropionyl Chloride Common Name
- Propanoyl chloride, 2-(acetyloxy)-, (2S)- Synonym
- (S)-(-)-2-Acetoxypropionyl chloride Synonym
- (S)-2-(Acetyloxy)propanoyl chloride Synonym
- Acetic acid (1S)-2-chloro-1-methyl-2-oxoethyl ester Synonym
- (1S)-2-Chloro-1-methyl-2-oxoethyl acetate Synonym
- Acetic acid (1S)-1-(chlorocarbonyl)ethyl ester Synonym
- (S)-1-Chloro-1-oxopropan-2-yl acetate Synonym
- (S)-2-Acetoxypropionoyl chloride Synonym
- (2S)-1-Chloro-1-oxopropan-2-yl acetate Synonym
- (S)-2-Acetyloxypropionyl chloride Synonym
- 2-(S)-Acetoxypropanoyl chloride Synonym
- (2S)-2-Acetoxypropionyl chloride Synonym
- Acetic acid (2S)-1-chloro-1-oxopropan-2-yl ester Synonym
- (1S)-2-Chloro-1-methyl-2-oxoethyl acetate Synonym
- Propanoyl chloride, 2-(acetyloxy)-, (S)- Synonym
- (2S)-2-(Acetyloxy)propanoyl chloride Synonym
- L-α-Acetoxypropionyl chloride Synonym
- (S)-2-Acetoxypropanoyl chloride Synonym
- (S)-2-Acetoxypropionyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.56 g/mol | CAS Common Chemistry |
| 150.56099999999998 g/mol | RDKit | |
| 150.561 g/mol | RDKit | |
| 150.558 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.7034 | RDKit |
| Molar Refractivity | 32.087999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 150.008371764 g/mol | RDKit |
| Boiling Point | 58 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 150.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7ClO3.
