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Molecule
2-Chloroethyl Isocyanate
CAS: 1943-83-5 · C3H4ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1943-83-5
- Molecular Formula
- C3H4ClNO
- Molecular Mass
- 105.52 g/mol
Identifiers
CAS Registry Number
1943-83-5
SMILES
O=C=NCCCl
InChI Key
BCMYXYHEMGPZJN-UHFFFAOYSA-N
InChI
InChI=1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2
Names and Synonyms
- 2-Chloroethyl Isocyanate Systematic Name
- Ethane, 1-chloro-2-isocyanato- Synonym
- Isocyanic acid, 2-chloroethyl ester Synonym
- Ethanol, 2-chloro-, isocyanate Synonym
- 1-Chloro-2-isocyanatoethane Synonym
- 2-Chloroethyl isocyanate Synonym
- β-Chloroethylisocyanate Synonym
- NSC 87418 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.52 g/mol | CAS Common Chemistry |
| 105.524 g/mol | RDKit | |
| 105.521 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 104.998141428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 105.52 g/mol. Edit any field — others recompute live.
