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Molecule
Bromomethyl Methyl Ether
CAS: 13057-17-5 · C2H5BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13057-17-5
- Molecular Formula
- C2H5BrO
- Molecular Mass
- 124.96 g/mol
Identifiers
CAS Registry Number
13057-17-5
SMILES
COCBr
InChI Key
JAMFGQBENKSWOF-UHFFFAOYSA-N
InChI
InChI=1S/C2H5BrO/c1-4-2-3/h2H2,1H3
Names and Synonyms
- Bromomethyl Methyl Ether Common Name
- Methane, bromomethoxy- Synonym
- Ether, bromomethyl methyl Synonym
- Bromomethoxymethane Synonym
- Bromomethyl methyl ether Synonym
- Methoxymethyl bromide Synonym
- NSC 155338 Synonym
- 1-Bromomethyl methyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.96 g/mol | CAS Common Chemistry |
| 124.965 g/mol | RDKit | |
| Boiling Point | 87 °C | CAS Common Chemistry |
| Canonical SMILES | BrCOC | CAS Common Chemistry |
| InChI | InChI=1S/C2H5BrO/c1-4-2-3/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JAMFGQBENKSWOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromomethyl methyl ether | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 0.9852000000000001 | RDKit |
| 0.9852 | RDKit | |
| Molar Refractivity | 20.802999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 123.95237688 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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 = 124.96 g/mol. Edit any field — others recompute live.
