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Molecule
2-Methoxyethyl Chloroformate
CAS: 628-12-6 · C4H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 628-12-6
- Molecular Formula
- C4H7ClO3
- Molecular Mass
- 138.55 g/mol
Identifiers
CAS Registry Number
628-12-6
SMILES
COCCOC(=O)Cl
InChI Key
NDYYWMXJZWHRLZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7ClO3/c1-7-2-3-8-4(5)6/h2-3H2,1H3
Names and Synonyms
- 2-Methoxyethyl Chloroformate Synonym
- Carbonochloridic acid, 2-methoxyethyl ester Synonym
- Formic acid, chloro-, 2-methoxyethyl ester Synonym
- 2-Methoxyethyl chloroformate Synonym
- (2-Methoxyethoxy)carbonyl chloride Synonym
- Chloroformic acid 2-methoxyethyl ester Synonym
- (Chloro)(2-methoxyethoxy)methanone Synonym
- 2-Methoxyethyl carbonochloridate Synonym
- 2-Methoxyethyl chloroformte Synonym
- 2-Methoxymethyl chloroformate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.55 g/mol | CAS Common Chemistry |
| 138.547 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)OCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7ClO3/c1-7-2-3-8-4(5)6/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NDYYWMXJZWHRLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxyethyl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.0082000000000002 | RDKit |
| 1.0082 | RDKit | |
| Molar Refractivity | 29.07699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 138.008371764 g/mol | RDKit |
| Boiling Point | 58-59 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 138.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7ClO3.
