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Ethanol, 2-Chloro-, 1,1′-Carbonate
CAS: 623-97-2 | C5H8Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-97-2
Molecular Formula:
C5H8Cl2O3
Molecular Mass:
187.02 g/mol
Names and Synonyms:
Ethanol, 2-Chloro-, 1,1′-Carbonate
Ethanol, 2-chloro-, 1,1′-carbonate
Carbonic acid, bis(2-chloroethyl) ester
Ethanol, 2-chloro-, carbonate (2:1)
Bis(2-chloroethyl) carbonate
NSC 6290
Identifiers:
SMILES:
O=C(OCCCl)OCCCl
InChI:
InChI=1S/C5H8Cl2O3/c6-1-3-9-5(8)10-4-2-7/h1-4H2
Key Properties
Boiling Point
241 °C
CAS Common Chemistry
Melting Point
8 °C
CAS Common Chemistry
Density
1.35 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 | 187.02 g/mol | CAS Common Chemistry |
| 187.022 g/mol | RDKit | |
| 185.985049476 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.3506 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 241 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCl)OCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H8Cl2O3/c6-1-3-9-5(8)10-4-2-7/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WQULVXNWEYLDJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 8 °C | CAS Common Chemistry |
| Name | Ethanol, 2-chloro-, 1,1′-carbonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.6172 | RDKit |
| Molar Refractivity | 38.74000000000001 | RDKit |
