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Molecule
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
Identifiers
CAS Registry Number
541-41-3
SMILES
CCOC(=O)Cl
InChI Key
RIFGWPKJUGCATF-UHFFFAOYSA-N
InChI
InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3
Names and Synonyms
- Ethyl Chloroformate Common Name
- Carbonochloridic acid, ethyl ester Synonym
- Formic acid, chloro-, ethyl ester Synonym
- Chloroformic acid ethyl ester Synonym
- Ethyl chlorocarbonate Synonym
- Ethyl chloroformate Synonym
- Chlorocarbonic acid ethyl ester Synonym
- Ethoxycarbonyl chloride Synonym
- Cathyl chloride Synonym
- Ethyl carbonochloridate Synonym
- Ethyl chloridocarbonate Synonym
- Chloro ethyl formate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.52 g/mol | CAS Common Chemistry |
| 108.524 g/mol | RDKit | |
| 108.521 g/mol | chempirical lib | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1403 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_chloroformate | 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 |
| 1.3817 | RDKit | |
| Molar Refractivity | 22.87499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 107.99780708 g/mol | RDKit |
| Boiling Point | 95 °C @ 760 Torr | CAS Common Chemistry |
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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Quick conversion
MW = 108.52 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5ClO2.
