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Ethyl Chloroformate
CAS: 541-41-3 | C3H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
541-41-3
Molecular Formula:
C3H5ClO2
Molecular Mass:
108.52 g/mol
Names and Synonyms:
Ethyl Chloroformate
Carbonochloridic acid, ethyl ester
Formic acid, chloro-, ethyl ester
Chloroformic acid ethyl ester
Ethyl chlorocarbonate
Ethyl chloroformate
Chlorocarbonic acid ethyl ester
Ethoxycarbonyl chloride
Cathyl chloride
Ethyl carbonochloridate
Ethyl chloridocarbonate
Chloro ethyl formate
Identifiers:
SMILES:
CCOC(=O)Cl
InChI:
InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3
Key Properties
Boiling Point
95 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-80.6 °C
CAS Common Chemistry
Density
1.14 g/cm³
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 | 108.52 g/mol | CAS Common Chemistry |
| 108.524 g/mol | RDKit | |
| 107.99780708 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1403 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_chloroformate | CAS Common Chemistry |
| Boiling Point | 95 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RIFGWPKJUGCATF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80.6 °C | CAS Common Chemistry |
| Name | Ethyl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.3817000000000002 | RDKit |
| Molar Refractivity | 22.87499999999999 | RDKit |
