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2-Methoxyethyl Chloroformate
CAS: 628-12-6 | C4H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-12-6
Molecular Formula:
C4H7ClO3
Molecular Weight:
138.55 g/mol
Names and Synonyms:
2-Methoxyethyl Chloroformate
Carbonochloridic acid, 2-methoxyethyl ester
Formic acid, chloro-, 2-methoxyethyl ester
2-Methoxyethyl chloroformate
(2-Methoxyethoxy)carbonyl chloride
Chloroformic acid 2-methoxyethyl ester
(Chloro)(2-methoxyethoxy)methanone
2-Methoxyethyl carbonochloridate
2-Methoxyethyl chloroformte
2-Methoxymethyl chloroformate
Identifiers:
SMILES:
COCCOC(=O)Cl
InChI:
InChI=1S/C4H7ClO3/c1-7-2-3-8-4(5)6/h2-3H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.55 g/mol | Legacy Database |
| cas-boiling-point | 58-59 °C @ Press: 13 Torr None | Legacy Database |
| cas-canonical-smile | O=C(Cl)OCCOC None | Legacy Database |
| cas-inchi | InChI=1S/C4H7ClO3/c1-7-2-3-8-4(5)6/h2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NDYYWMXJZWHRLZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Methoxyethyl chloroformate None | Legacy Database |
| LogP | 1.0082000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.55 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.008371764 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.07699999999999 | RDKit |
