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Molecule
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
Identifiers
CAS Registry Number
5875-24-1
SMILES
N=C(O)CCCl
InChI Key
JQDXZJYAUSVHDH-UHFFFAOYSA-N
InChI
InChI=1S/C3H6ClNO/c4-2-1-3(5)6/h1-2H2,(H2,5,6)
Names and Synonyms
- 3-Chloropropanamide Systematic Name
- Propanamide, 3-chloro- Synonym
- Propionamide, 3-chloro- Synonym
- 3-Chloropropanamide Synonym
- 3-Chloropropionamide Synonym
- β-Chloropropionamide Synonym
- NSC 401789 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 107.54 g/mol | CAS Common Chemistry |
| 107.537 g/mol | chempirical lib | |
| 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 |
| 1.1506 | RDKit | |
| Molar Refractivity | 25.692499999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 107.013791492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 107.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6ClNO.
