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Molecule
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 Mass
- 108.52 g/mol
Identifiers
CAS Registry Number
598-78-7
SMILES
CC(Cl)C(=O)O
InChI Key
GAWAYYRQGQZKCR-UHFFFAOYSA-N
InChI
InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)
Names and Synonyms
- 2-Chloropropionic Acid Synonym
- Propanoic acid, 2-chloro- Synonym
- Propionic acid, 2-chloro- Synonym
- Propionic acid, α-chloro- Synonym
- 2-Chloropropanoic acid Synonym
- 2-Chloropropionic acid Synonym
- α-Chloropropionic acid Synonym
- DL-2-Chloropropionic acid Synonym
- (RS)-2-Chloropropionic acid Synonym
- (±)-α-Chloropropanoic acid Synonym
- (±)-2-Chloropropionic acid Synonym
- (RS)-α-Chloropropionic acid Synonym
- (±)-2-Chloropropanoic acid Synonym
- NSC 173 Synonym
- NSC 401806 Synonym
- (RS)-2-Chloropropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.52 g/mol | CAS Common Chemistry |
| 108.52399999999999 g/mol | RDKit | |
| 108.524 g/mol | RDKit | |
| 108.521 g/mol | chempirical lib | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2585 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Chloropropionic_acid | CAS Common Chemistry |
| Boiling Point | 186 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=GAWAYYRQGQZKCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -12.1 °C | CAS Common Chemistry |
| Name | 2-Chloropropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.6983 | RDKit |
| Molar Refractivity | 22.950799999999994 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
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.
External Resources
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Quick conversion
MW = 108.52 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5ClO2.
