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Molecule
2-Chloroethyl Carbamate
CAS: 2114-18-3 · C3H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2114-18-3
- Molecular Formula
- C3H6ClNO2
- Molecular Mass
- 123.54 g/mol
Identifiers
CAS Registry Number
2114-18-3
SMILES
N=C(O)OCCCl
InChI Key
LIJLYNWYKULUHA-UHFFFAOYSA-N
InChI
InChI=1S/C3H6ClNO2/c4-1-2-7-3(5)6/h1-2H2,(H2,5,6)
Names and Synonyms
- 2-Chloroethyl Carbamate Synonym
- Ethanol, 2-chloro-, 1-carbamate Synonym
- Ethanol, 2-chloro-, carbamate Synonym
- Carbamic acid, 2-chloroethyl ester Synonym
- β-Chloroethyl carbamate Synonym
- 2-Chloroethyl carbamate Synonym
- NSC 31185 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.54 g/mol | CAS Common Chemistry |
| 123.53900000000002 g/mol | RDKit | |
| 123.539 g/mol | RDKit | |
| 123.536 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCCl)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H6ClNO2/c4-1-2-7-3(5)6/h1-2H2,(H2,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=LIJLYNWYKULUHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | 2-Chloroethyl carbamate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 53.31 Ų | RDKit |
| LogP | 0.73457 | RDKit |
| 0.7346 | RDKit | |
| 0.75 | chempirical lib | |
| Molar Refractivity | 27.027499999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 123.008706112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 = 123.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6ClNO2.
