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Isopropyl Chloroacetate
CAS: 105-48-6 | C5H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-48-6
Molecular Formula:
C5H9ClO2
Molecular Mass:
136.58 g/mol
Names and Synonyms:
Isopropyl Chloroacetate
Acetic acid, 2-chloro-, 1-methylethyl ester
Acetic acid, chloro-, isopropyl ester
Acetic acid, chloro-, 1-methylethyl ester
Isopropyl chloroacetate
1-Methylethyl monochloroacetate
Isopropyl 2-chloroacetate
NSC 27789
Chloroacetic acid isopropyl ester
Identifiers:
SMILES:
CC(C)OC(=O)CCl
InChI:
InChI=1S/C5H9ClO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3
Key Properties
Boiling Point
150.5 °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 | 136.58 g/mol | CAS Common Chemistry |
| 136.578 g/mol | RDKit | |
| 136.029107208 g/mol | RDKit | |
| Boiling Point | 150.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VODRWDBLLGYRJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isopropyl chloroacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.1767999999999998 | RDKit |
| Molar Refractivity | 31.94799999999999 | RDKit |
