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Molecule
Chloroacetamide
CAS: 79-07-2 · C2H4ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79-07-2
- Molecular Formula
- C2H4ClNO
- Molecular Mass
- 93.51 g/mol
Identifiers
CAS Registry Number
79-07-2
SMILES
N=C(O)CCl
InChI Key
VXIVSQZSERGHQP-UHFFFAOYSA-N
InChI
InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)
Names and Synonyms
- Chloroacetamide Common Name
- Acetamide, 2-chloro- Synonym
- Acetamide, α-chloro- Synonym
- 2-Chloroacetamide Synonym
- Chloracetamide Synonym
- Chloroacetamide Synonym
- α-Chloroacetamide Synonym
- Microcide Synonym
- Mergal AF Synonym
- KM 101 Synonym
- NSC 54286 Synonym
- NSC 8408 Synonym
- KM 101 (fungicide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 93.51 g/mol | CAS Common Chemistry |
| 93.513 g/mol | RDKit | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.60 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloroacetamide | CAS Common Chemistry |
| Boiling Point | 225 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=VXIVSQZSERGHQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | Chloroacetamide | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 0.76047 | RDKit |
| 0.7605 | RDKit | |
| Molar Refractivity | 21.075499999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 92.998141428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 93.51 g/mol; density = 1.600 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H4ClNO.
