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2-Chloroethyl Isocyanate
CAS: 1943-83-5 | C3H4ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1943-83-5
Molecular Formula:
C3H4ClNO
Molecular Weight:
105.524 g/mol
Names and Synonyms:
2-Chloroethyl Isocyanate
NSC 87418
β-Chloroethylisocyanate
2-Chloroethyl isocyanate
1-Chloro-2-isocyanatoethane
Ethanol, 2-chloro-, isocyanate
Isocyanic acid, 2-chloroethyl ester
Ethane, 1-chloro-2-isocyanato-
Identifiers:
SMILES:
O=C=NCCCl
InChI:
InChI=1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 105.524 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.998141428 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.43 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.561 | RDKit |
| molecular_mass | 105.52 g/mol | Legacy Database |
| cas-boiling-point | 135 °C None | Legacy Database |
| cas-canonical-smile | O=C=NCCCl None | Legacy Database |
| cas-inchi | InChI=1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BCMYXYHEMGPZJN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 144-145 °C None | Legacy Database |
| cas-name | 2-Chloroethyl isocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.708499999999994 | RDKit |
