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Methyl 2-Chloropropionate
CAS: 17639-93-9 | C4H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17639-93-9
Molecular Formula:
C4H7ClO2
Molecular Weight:
122.551 g/mol
Names and Synonyms:
Methyl 2-Chloropropionate
Propanoic acid, 2-chloro-, methyl ester
Propionic acid, 2-chloro-, methyl ester
Methyl α-chloropropionate
Methyl 2-chloropropionate
2-Chloropropionic acid methyl ester
α-Chloropropionic acid methyl ester
Methyl 2-chloropropanoate
2-Chloropropanoic acid methyl ester
Methyl α-chloropropanoate
Methyl (±)-2-chloropropionate
Methyl DL-α-chloropropionate
(±)-Methyl α-chloropropionate
(±)-2-Chloropropionic acid methyl ester
(±)-Methyl 2-chloropropanoate
NSC 70983
Identifiers:
SMILES:
COC(=O)C(C)Cl
InChI:
InChI=1S/C4H7ClO2/c1-3(5)4(6)7-2/h3H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 122.55 g/mol | Legacy Database |
| density | 1.13 g/cm³ | Legacy Database |
| cas-boiling-point | 132.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)C(Cl)C None | Legacy Database |
| cas-density | 1.134 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7ClO2/c1-3(5)4(6)7-2/h3H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JLEJCNOTNLZCHQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl 2-chloropropionate None | Legacy Database |
| LogP | 0.7866999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.551 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.013457144 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.33099999999999 | RDKit |
