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Carbonic Acid, 1-Chloroethyl Ethyl Ester
CAS: 50893-36-2 | C5H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50893-36-2
Molecular Formula:
C5H9ClO3
Molecular Mass:
152.58 g/mol
Names and Synonyms:
Carbonic Acid, 1-Chloroethyl Ethyl Ester
Carbonic acid, 1-chloroethyl ethyl ester
α-Chlorodiethyl carbonate
1-Chloroethyl ethyl carbonate
α-Chloroethyl ethyl carbonate
Ethyl 1-chloroethyl carbonate
1-(Ethoxycarbonyloxy)ethyl chloride
Ethyl (1-chloroethoxy)formate
Identifiers:
SMILES:
CCOC(=O)OC(C)Cl
InChI:
InChI=1S/C5H9ClO3/c1-3-8-5(7)9-4(2)6/h4H,3H2,1-2H3
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 | 152.58 g/mol | CAS Common Chemistry |
| 152.577 g/mol | RDKit | |
| 152.024021828 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)OC(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO3/c1-3-8-5(7)9-4(2)6/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YVRGKFXJZCTTRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbonic acid, 1-chloroethyl ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.7443 | RDKit |
| Molar Refractivity | 33.42199999999999 | RDKit |
