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Molecule
Dichloroacetamide
CAS: 683-72-7 · C2H3Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 683-72-7
- Molecular Formula
- C2H3Cl2NO
- Molecular Mass
- 127.96 g/mol
Identifiers
CAS Registry Number
683-72-7
SMILES
N=C(O)C(Cl)Cl
InChI Key
WCGGWVOVFQNRRS-UHFFFAOYSA-N
InChI
InChI=1S/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6)
Names and Synonyms
- Dichloroacetamide Common Name
- Acetamide, 2,2-dichloro- Synonym
- 2,2-Dichloroacetamide Synonym
- Dichloroacetamide Synonym
- NSC 402025 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.96 g/mol | CAS Common Chemistry |
| 127.958 g/mol | RDKit | |
| 127.952 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dichloroacetamide | CAS Common Chemistry |
| Boiling Point | 234 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=WCGGWVOVFQNRRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99.4 °C | CAS Common Chemistry |
| Name | Dichloroacetamide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 1.32537 | RDKit |
| 1.3254 | RDKit | |
| 1.21 | chempirical lib | |
| Molar Refractivity | 25.8495 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 126.959169076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
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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.
External Resources
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MW = 127.96 g/mol. Edit any field — others recompute live.
