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Molecule
Methyl Chloroacetate
CAS: 96-34-4 · C3H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 96-34-4
- Molecular Formula
- C3H5ClO2
- Molecular Mass
- 108.52 g/mol
Identifiers
CAS Registry Number
96-34-4
SMILES
COC(=O)CCl
InChI Key
QABLOFMHHSOFRJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3
Names and Synonyms
- Methyl Chloroacetate Common Name
- Methyl chloroacetate Synonym
- Methyl monochloroacetate Synonym
- Monochloroacetic acid methyl ester Synonym
- Methyl monochloracetate Synonym
- Methyl α-chloroacetate Synonym
- Methyl 2-chloroacetate Synonym
- Chloroacetic acid methyl ester Synonym
- NSC 2635 Synonym
- 2-Chloroacetic acid methyl ester Synonym
- Acetic acid, 2-chloro-, methyl ester Synonym
- Acetic acid, chloro-, methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.52 g/mol | CAS Common Chemistry |
| 108.52400000000002 g/mol | RDKit | |
| 108.524 g/mol | RDKit | |
| 108.521 g/mol | chempirical lib | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.238 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 129.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QABLOFMHHSOFRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -32.1 °C | CAS Common Chemistry |
| Name | Methyl chloroacetate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.3981999999999999 | RDKit |
| 0.3982 | RDKit | |
| Molar Refractivity | 22.735999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 107.99780708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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Quick conversion
MW = 108.52 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5ClO2.
