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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 Mass:
105.52 g/mol
Names and Synonyms:
2-Chloroethyl Isocyanate
Ethane, 1-chloro-2-isocyanato-
Isocyanic acid, 2-chloroethyl ester
Ethanol, 2-chloro-, isocyanate
1-Chloro-2-isocyanatoethane
2-Chloroethyl isocyanate
β-Chloroethylisocyanate
NSC 87418
Identifiers:
SMILES:
O=C=NCCCl
InChI:
InChI=1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2
Key Properties
Boiling Point
135 °C
CAS Common Chemistry
Melting Point
144-145 °C
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 | 105.52 g/mol | CAS Common Chemistry |
| 105.524 g/mol | RDKit | |
| 104.998141428 g/mol | RDKit | |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BCMYXYHEMGPZJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C | CAS Common Chemistry |
| Name | 2-Chloroethyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 0.561 | RDKit |
| Molar Refractivity | 23.708499999999994 | RDKit |
