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2-Chloropropionic Acid
CAS: 598-78-7 | C3H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-78-7
Molecular Formula:
C3H5ClO2
Molecular Weight:
108.52399999999999 g/mol
Names and Synonyms:
2-Chloropropionic Acid
Propanoic acid, 2-chloro-
Propionic acid, 2-chloro-
Propionic acid, α-chloro-
2-Chloropropanoic acid
2-Chloropropionic acid
α-Chloropropionic acid
DL-2-Chloropropionic acid
(RS)-2-Chloropropionic acid
(±)-α-Chloropropanoic acid
(±)-2-Chloropropionic acid
(RS)-α-Chloropropionic acid
(±)-2-Chloropropanoic acid
NSC 173
NSC 401806
(RS)-2-Chloropropanoic acid
Identifiers:
SMILES:
CC(Cl)C(=O)O
InChI:
InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.52399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 107.99780708 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 108.52 g/mol | Legacy Database |
| density | 1.26 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Chloropropionic_acid None | Legacy Database |
| cas-boiling-point | 186 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C(Cl)C None | Legacy Database |
| cas-density | 1.2585 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=GAWAYYRQGQZKCR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -12.1 °C None | Legacy Database |
| cas-name | 2-Chloropropionic acid None | Legacy Database |
| wikipedia-name | 2-Chloropropionic acid None | Legacy Database |
| LogP | 0.6983 | 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 | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.950799999999994 | RDKit |
