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2-Chloroethyl Carbamate
CAS: 2114-18-3 | C3H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2114-18-3
Molecular Formula:
C3H6ClNO2
Molecular Weight:
123.53900000000002 g/mol
Names and Synonyms:
2-Chloroethyl Carbamate
Ethanol, 2-chloro-, 1-carbamate
Ethanol, 2-chloro-, carbamate
Carbamic acid, 2-chloroethyl ester
β-Chloroethyl carbamate
2-Chloroethyl carbamate
NSC 31185
Identifiers:
SMILES:
N=C(O)OCCCl
InChI:
InChI=1S/C3H6ClNO2/c4-1-2-7-3(5)6/h1-2H2,(H2,5,6)
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 | 123.53900000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.008706112 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 53.31 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.73457 | RDKit |
| molecular_mass | 123.54 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OCCCl)N None | Legacy Database |
| cas-inchi | InChI=1S/C3H6ClNO2/c4-1-2-7-3(5)6/h1-2H2,(H2,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=LIJLYNWYKULUHA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 76 °C None | Legacy Database |
| cas-name | 2-Chloroethyl carbamate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.027499999999993 | RDKit |
