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Molecule
Carbonochloridic Acid, 2-Chloroethyl Ester
CAS: 627-11-2 · C3H4Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 627-11-2
- Molecular Formula
- C3H4Cl2O2
- Molecular Mass
- 142.97 g/mol
Identifiers
CAS Registry Number
627-11-2
SMILES
O=C(Cl)OCCCl
InChI Key
SVDDJQGVOFZBNX-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Cl2O2/c4-1-2-7-3(5)6/h1-2H2
Names and Synonyms
- Carbonochloridic Acid, 2-Chloroethyl Ester Synonym
- Carbonochloridic acid, 2-chloroethyl ester Synonym
- Formic acid, chloro-, 2-chloroethyl ester Synonym
- 2-Chloroethyl chlorocarbonate Synonym
- (2-Chloroethoxy)carbonyl chloride Synonym
- β-Chloroethyl chloroformate Synonym
- 2-Chloroethyl chloroformate Synonym
- 2-Chloroethyl carbonochloridate Synonym
- Chloroformic acid 2-chloroethyl ester Synonym
- Chloroethyl chloroformate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.97 g/mol | CAS Common Chemistry |
| 142.969 g/mol | RDKit | |
| 142.963 g/mol | chempirical lib | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.3847 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 155 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl2O2/c4-1-2-7-3(5)6/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SVDDJQGVOFZBNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Carbonochloridic acid, 2-chloroethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6006 | RDKit |
| 1.67 | chempirical lib | |
| Molar Refractivity | 27.920999999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 141.958834728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 142.97 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4Cl2O2.
