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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 Mass:
108.52 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)
Key Properties
Boiling Point
186 °C
CAS Common Chemistry
Melting Point
-12.1 °C
CAS Common Chemistry
Density
1.26 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.52 g/mol | CAS Common Chemistry |
| 108.52399999999999 g/mol | RDKit | |
| 107.99780708 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2585 g/cm3 @ Temp: 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 | RDKit |
