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Chloroacetamide
CAS: 79-07-2 | C2H4ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-07-2
Molecular Formula:
C2H4ClNO
Molecular Weight:
93.513 g/mol
Names and Synonyms:
Chloroacetamide
Common Name
KM 101 (fungicide)
Synonym
NSC 8408
Synonym
NSC 54286
Synonym
KM 101
Synonym
Mergal AF
Synonym
Microcide
Synonym
α-Chloroacetamide
Synonym
Chloroacetamide
Synonym
Chloracetamide
Synonym
2-Chloroacetamide
Synonym
Acetamide, α-chloro-
Synonym
Acetamide, 2-chloro-
Synonym
Identifiers:
SMILES:
N=C(O)CCl
InChI:
InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 93.51 g/mol | Legacy Database |
| density | 1.60 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Chloroacetamide None | Legacy Database |
| cas-boiling-point | 225 °C None | Legacy Database |
| cas-canonical-smile | O=C(N)CCl None | Legacy Database |
| cas-density | 1.60 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=VXIVSQZSERGHQP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 120 °C None | Legacy Database |
| cas-name | Chloroacetamide None | Legacy Database |
| wikipedia-name | Chloroacetamide None | Legacy Database |
| LogP | 0.76047 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 93.513 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 92.998141428 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.08 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.075499999999998 | RDKit |