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Molecule
(Chloromethoxy)Ethane
CAS: 3188-13-4 · C3H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3188-13-4
- Molecular Formula
- C3H7ClO
- Molecular Mass
- 94.54 g/mol
Identifiers
CAS Registry Number
3188-13-4
SMILES
CCOCCl
InChI Key
FCYRSDMGOLYDHL-UHFFFAOYSA-N
InChI
InChI=1S/C3H7ClO/c1-2-5-3-4/h2-3H2,1H3
Names and Synonyms
- (Chloromethoxy)Ethane Common Name
- Ethane, (chloromethoxy)- Synonym
- Ether, chloromethyl ethyl Synonym
- (Chloromethoxy)ethane Synonym
- Chloromethyl ethyl ether Synonym
- Ethoxymethyl chloride Synonym
- Ethyl chloromethyl ether Synonym
- Ethoxychloromethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.54 g/mol | CAS Common Chemistry |
| 94.541 g/mol | RDKit | |
| 94.538 g/mol | chempirical lib | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0188 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 83 °C | CAS Common Chemistry |
| Canonical SMILES | ClCOCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H7ClO/c1-2-5-3-4/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FCYRSDMGOLYDHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Chloromethoxy)ethane | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.2192 | RDKit |
| Molar Refractivity | 22.345999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 94.018542524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 94.54 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7ClO.
