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Molecule
Isopropyl Chloroacetate
CAS: 105-48-6 · C5H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-48-6
- Molecular Formula
- C5H9ClO2
- Molecular Mass
- 136.58 g/mol
Identifiers
CAS Registry Number
105-48-6
SMILES
CC(C)OC(=O)CCl
InChI Key
VODRWDBLLGYRJT-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3
Names and Synonyms
- Isopropyl Chloroacetate Common Name
- Acetic acid, 2-chloro-, 1-methylethyl ester Synonym
- Acetic acid, chloro-, isopropyl ester Synonym
- Acetic acid, chloro-, 1-methylethyl ester Synonym
- Isopropyl chloroacetate Synonym
- 1-Methylethyl monochloroacetate Synonym
- Isopropyl 2-chloroacetate Synonym
- NSC 27789 Synonym
- Chloroacetic acid isopropyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.58 g/mol | CAS Common Chemistry |
| 136.578 g/mol | RDKit | |
| 136.575 g/mol | chempirical lib | |
| 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 |
| 1.1768 | RDKit | |
| Molar Refractivity | 31.94799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 136.029107208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
External Resources
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MW = 136.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO2.
