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Molecule
2-Chloro-1,1,1-Triethoxyethane
CAS: 51076-95-0 · C8H17ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51076-95-0
- Molecular Formula
- C8H17ClO3
- Molecular Mass
- 196.67 g/mol
Identifiers
CAS Registry Number
51076-95-0
SMILES
CCOC(CCl)(OCC)OCC
InChI Key
URFKLQSFBXBOQU-UHFFFAOYSA-N
InChI
InChI=1S/C8H17ClO3/c1-4-10-8(7-9,11-5-2)12-6-3/h4-7H2,1-3H3
Names and Synonyms
- 2-Chloro-1,1,1-Triethoxyethane Systematic Name
- Ethane, 2-chloro-1,1,1-triethoxy- Synonym
- Orthoacetic acid, chloro-, triethyl ester Synonym
- 2-Chloro-1,1,1-triethoxyethane Synonym
- Ethyl orthochloroacetate Synonym
- 1-Chloro-2,2,2-triethoxyethane Synonym
- NSC 203073 Synonym
- Triethyl orthochloroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.67 g/mol | CAS Common Chemistry |
| 196.67399999999998 g/mol | RDKit | |
| 196.674 g/mol | RDKit | |
| 196.671 g/mol | chempirical lib | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0349 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | ClCC(OCC)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17ClO3/c1-4-10-8(7-9,11-5-2)12-6-3/h4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=URFKLQSFBXBOQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-68 °C | CAS Common Chemistry |
| Name | 2-Chloro-1,1,1-triethoxyethane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 1.9885000000000002 | RDKit |
| 1.9885 | RDKit | |
| Molar Refractivity | 48.32900000000003 cm³/mol | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 196.086622084 g/mol | RDKit |
| Boiling Point | 74-75 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 196.67 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
