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Molecule
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
Identifiers
CAS Registry Number
50893-36-2
SMILES
CCOC(=O)OC(C)Cl
InChI Key
YVRGKFXJZCTTRB-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO3/c1-3-8-5(7)9-4(2)6/h4H,3H2,1-2H3
Names and Synonyms
- Carbonic Acid, 1-Chloroethyl Ethyl Ester Synonym
- Carbonic acid, 1-chloroethyl ethyl ester Synonym
- α-Chlorodiethyl carbonate Synonym
- 1-Chloroethyl ethyl carbonate Synonym
- α-Chloroethyl ethyl carbonate Synonym
- Ethyl 1-chloroethyl carbonate Synonym
- 1-(Ethoxycarbonyloxy)ethyl chloride Synonym
- Ethyl (1-chloroethoxy)formate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.58 g/mol | CAS Common Chemistry |
| 152.577 g/mol | RDKit | |
| 152.574 g/mol | chempirical lib | |
| 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 |
| 1.59 | chempirical lib | |
| Molar Refractivity | 33.42199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 152.024021828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 152.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO3.
