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Molecule
1,2-Dichloro-1-Ethoxyethane
CAS: 623-46-1 · C4H8Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-46-1
- Molecular Formula
- C4H8Cl2O
- Molecular Mass
- 143.01 g/mol
Identifiers
CAS Registry Number
623-46-1
SMILES
CCOC(Cl)CCl
InChI Key
NNBUKAPOVBEMNI-UHFFFAOYSA-N
InChI
InChI=1S/C4H8Cl2O/c1-2-7-4(6)3-5/h4H,2-3H2,1H3
Names and Synonyms
- 1,2-Dichloro-1-Ethoxyethane Synonym
- Ethane, 1,2-dichloro-1-ethoxy- Synonym
- Ether, 1,2-dichloroethyl ethyl Synonym
- 1,2-Dichloro-1-ethoxyethane Synonym
- 1,2-Dichloroethyl ethyl ether Synonym
- 1,2-Dichloro-2-ethoxyethane Synonym
- α,β-Dichloroethyl ethyl ether Synonym
- NSC 163477 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.01 g/mol | CAS Common Chemistry |
| 143.01300000000003 g/mol | RDKit | |
| 143.013 g/mol | RDKit | |
| 143.007 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1870 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 145 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(Cl)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8Cl2O/c1-2-7-4(6)3-5/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NNBUKAPOVBEMNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Dichloro-1-ethoxyethane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.8266 | RDKit |
| Molar Refractivity | 31.986999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 141.995220236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 143.01 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8Cl2O.
