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Molecule
2,2,2-Trichloroethoxycarbonyl Chloride
CAS: 17341-93-4 · C3H2Cl4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17341-93-4
- Molecular Formula
- C3H2Cl4O2
- Molecular Mass
- 211.86 g/mol
Identifiers
CAS Registry Number
17341-93-4
SMILES
O=C(Cl)OCC(Cl)(Cl)Cl
InChI Key
LJCZNYWLQZZIOS-UHFFFAOYSA-N
InChI
InChI=1S/C3H2Cl4O2/c4-2(8)9-1-3(5,6)7/h1H2
Names and Synonyms
- 2,2,2-Trichloroethoxycarbonyl Chloride Synonym
- Carbonochloridic acid, 2,2,2-trichloroethyl ester Synonym
- Formic acid, chloro-, 2,2,2-trichloroethyl ester Synonym
- Ethanol, 2,2,2-trichloro-, chloroformate Synonym
- 2,2,2-Trichloroethyl chloroformate Synonym
- 2,2,2-Trichloroethoxycarbonyl chloride Synonym
- β,β,β-Trichloroethyl chloroformate Synonym
- β,β,β-Trichloroethoxycarbonyl chloride Synonym
- (Trichloroethoxy)chloroformate Synonym
- NSC 152038 Synonym
- Chloroformic acid 2,2,2-trichloroethyl ester Synonym
- Troc-Cl Synonym
- 2,2,2-Trichloroethyl carbonochloridate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.86 g/mol | CAS Common Chemistry |
| 211.859 g/mol | RDKit | |
| 211.847 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,2,2-Trichloroethoxycarbonyl_chloride | 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 |
| 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 |
| 2.8 | chempirical lib | |
| Molar Refractivity | 37.49100000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 209.880890024 g/mol | RDKit |
| Boiling Point | 52-53 °C @ 9-10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 211.86 g/mol. Edit any field — others recompute live.
