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Carbonochloridic Acid, 2-Chloroethyl Ester
CAS: 627-11-2 | C3H4Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-11-2
Molecular Formula:
C3H4Cl2O2
Molecular Mass:
142.97 g/mol
Names and Synonyms:
Carbonochloridic Acid, 2-Chloroethyl Ester
Carbonochloridic acid, 2-chloroethyl ester
Formic acid, chloro-, 2-chloroethyl ester
2-Chloroethyl chlorocarbonate
(2-Chloroethoxy)carbonyl chloride
β-Chloroethyl chloroformate
2-Chloroethyl chloroformate
2-Chloroethyl carbonochloridate
Chloroformic acid 2-chloroethyl ester
Chloroethyl chloroformate
Identifiers:
SMILES:
O=C(Cl)OCCCl
InChI:
InChI=1S/C3H4Cl2O2/c4-1-2-7-3(5)6/h1-2H2
Key Properties
Boiling Point
155 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.38 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 | 142.97 g/mol | CAS Common Chemistry |
| 142.969 g/mol | RDKit | |
| 141.958834728 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.3847 g/cm3 @ Temp: 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 |
| Molar Refractivity | 27.920999999999992 | RDKit |
