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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 Mass:
93.51 g/mol
Names and Synonyms:
Chloroacetamide
Acetamide, 2-chloro-
Acetamide, α-chloro-
2-Chloroacetamide
Chloracetamide
Chloroacetamide
α-Chloroacetamide
Microcide
Mergal AF
KM 101
NSC 54286
NSC 8408
KM 101 (fungicide)
Identifiers:
SMILES:
N=C(O)CCl
InChI:
InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)
Key Properties
Boiling Point
225 °C
CAS Common Chemistry
Melting Point
120 °C
CAS Common Chemistry
Density
1.60 g/cm³
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 | 93.51 g/mol | CAS Common Chemistry |
| 93.513 g/mol | RDKit | |
| 92.998141428 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 |
| Molar Refractivity | 21.075499999999998 | RDKit |
