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3-Chloropropanamide
CAS: 5875-24-1 | C3H6ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5875-24-1
Molecular Formula:
C3H6ClNO
Molecular Mass:
107.54 g/mol
Names and Synonyms:
3-Chloropropanamide
Propanamide, 3-chloro-
Propionamide, 3-chloro-
3-Chloropropanamide
3-Chloropropionamide
β-Chloropropionamide
NSC 401789
Identifiers:
SMILES:
N=C(O)CCCl
InChI:
InChI=1S/C3H6ClNO/c4-2-1-3(5)6/h1-2H2,(H2,5,6)
Key Properties
Melting Point
102 °C
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 | 107.54 g/mol | CAS Common Chemistry |
| 107.013791492 g/mol | RDKit | |
| Canonical SMILES | O=C(N)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H6ClNO/c4-2-1-3(5)6/h1-2H2,(H2,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=JQDXZJYAUSVHDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | 3-Chloropropanamide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 1.1505699999999999 | RDKit |
| Molar Refractivity | 25.692499999999995 | RDKit |
