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2,2,2-Trichloroethoxycarbonyl Chloride
CAS: 17341-93-4 | C3H2Cl4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17341-93-4
Molecular Formula:
C3H2Cl4O2
Molecular Mass:
211.86 g/mol
Names and Synonyms:
2,2,2-Trichloroethoxycarbonyl Chloride
Carbonochloridic acid, 2,2,2-trichloroethyl ester
Formic acid, chloro-, 2,2,2-trichloroethyl ester
Ethanol, 2,2,2-trichloro-, chloroformate
2,2,2-Trichloroethyl chloroformate
2,2,2-Trichloroethoxycarbonyl chloride
β,β,β-Trichloroethyl chloroformate
β,β,β-Trichloroethoxycarbonyl chloride
(Trichloroethoxy)chloroformate
NSC 152038
Chloroformic acid 2,2,2-trichloroethyl ester
Troc-Cl
2,2,2-Trichloroethyl carbonochloridate
Identifiers:
SMILES:
O=C(Cl)OCC(Cl)(Cl)Cl
InChI:
InChI=1S/C3H2Cl4O2/c4-2(8)9-1-3(5,6)7/h1H2
Key Properties
Boiling Point
52-53 °C @ Press: 9-10 Torr
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 | 211.86 g/mol | CAS Common Chemistry |
| 211.859 g/mol | RDKit | |
| 209.880890024 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,2,2-Trichloroethoxycarbonyl_chloride | CAS Common Chemistry |
| Boiling Point | 52-53 °C @ Press: 9-10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OCC(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3H2Cl4O2/c4-2(8)9-1-3(5,6)7/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LJCZNYWLQZZIOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,2-Trichloroethyl chloroformate | CAS Common Chemistry |
| 2,2,2-Trichloroethoxycarbonyl chloride | CAS Common Chemistry | |
| Heavy Atom Count | 9 | 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 | 2.732 | RDKit |
| Molar Refractivity | 37.49100000000001 | RDKit |
