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3-Chloropropionic Acid
CAS: 107-94-8 | C3H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-94-8
Molecular Formula:
C3H5ClO2
Molecular Weight:
108.52400000000002 g/mol
Names and Synonyms:
3-Chloropropionic Acid
NSC 2183
NSC 174
3-Chloropropionic acid
β-Monochloropropionic acid
β-Chloropropionic acid
3-Chloropropanoic acid
Propionic acid, β-chloro-
Propionic acid, 3-chloro-
Propanoic acid, 3-chloro-
Identifiers:
SMILES:
O=C(O)CCCl
InChI:
InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 108.52 g/mol | Legacy Database |
| density | 1.22 g/cm³ | Legacy Database |
| cas-boiling-point | 200 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)CCCl None | Legacy Database |
| cas-density | 1.2214 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=QEYMMOKECZBKAC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 41 °C None | Legacy Database |
| cas-name | 3-Chloropropionic acid None | Legacy Database |
| LogP | 0.6999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.52400000000002 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 |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 22.972799999999992 | RDKit |
