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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 Mass:
108.52 g/mol
Names and Synonyms:
3-Chloropropionic Acid
Propanoic acid, 3-chloro-
Propionic acid, 3-chloro-
Propionic acid, β-chloro-
3-Chloropropanoic acid
β-Chloropropionic acid
β-Monochloropropionic acid
3-Chloropropionic acid
NSC 174
NSC 2183
Identifiers:
SMILES:
O=C(O)CCCl
InChI:
InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
Key Properties
Boiling Point
200 °C
CAS Common Chemistry
Melting Point
41 °C
CAS Common Chemistry
Density
1.22 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 |
| 108.52400000000002 g/mol | RDKit | |
| 107.99780708 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2214 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 200 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=QEYMMOKECZBKAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | 3-Chloropropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.6999 | RDKit |
| Molar Refractivity | 22.972799999999992 | RDKit |
