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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
Names and Synonyms:
2-Chloro-1,1,1-Triethoxyethane
Ethane, 2-chloro-1,1,1-triethoxy-
Orthoacetic acid, chloro-, triethyl ester
2-Chloro-1,1,1-triethoxyethane
Ethyl orthochloroacetate
1-Chloro-2,2,2-triethoxyethane
NSC 203073
Triethyl orthochloroacetate
Identifiers:
SMILES:
CCOC(CCl)(OCC)OCC
InChI:
InChI=1S/C8H17ClO3/c1-4-10-8(7-9,11-5-2)12-6-3/h4-7H2,1-3H3
Key Properties
Boiling Point
74-75 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
60-68 °C
CAS Common Chemistry
Density
1.03 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 | 196.67 g/mol | CAS Common Chemistry |
| 196.67399999999998 g/mol | RDKit | |
| 196.086622084 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0349 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 74-75 °C @ Press: 13 Torr | 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 |
| Molar Refractivity | 48.32900000000003 | RDKit |
