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Molecule
1-Bromo-2-(2-Methoxyethoxy)Ethane
CAS: 54149-17-6 · C5H11BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54149-17-6
- Molecular Formula
- C5H11BrO2
- Molecular Mass
- 183.05 g/mol
Identifiers
CAS Registry Number
54149-17-6
SMILES
COCCOCCBr
InChI Key
HUXJXNSHCKHFIL-UHFFFAOYSA-N
InChI
InChI=1S/C5H11BrO2/c1-7-4-5-8-3-2-6/h2-5H2,1H3
Names and Synonyms
- 1-Bromo-2-(2-Methoxyethoxy)Ethane Systematic Name
- Ethane, 1-(2-bromoethoxy)-2-methoxy- Synonym
- 1-(2-Bromoethoxy)-2-methoxyethane Synonym
- 2-(2-Methoxyethoxy)ethyl bromide Synonym
- 2-Bromoethyl 2-methoxyethyl ether Synonym
- 1-Bromo-3,6-dioxaheptane Synonym
- 1-Bromo-2-(2-methoxyethoxy)ethane Synonym
- 7-Bromo-2,5-dioxaheptane Synonym
- 1-Bromo-2-[1-[2-(methyloxy)ethyl]oxy]ethane Synonym
- 1-Bromo-2-[[2-(methyloxy)ethyl]oxy]ethane Synonym
- 2-(2′-Methoxyethoxy)ethyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.05 g/mol | CAS Common Chemistry |
| 183.04500000000002 g/mol | RDKit | |
| 183.045 g/mol | RDKit | |
| Canonical SMILES | BrCCOCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11BrO2/c1-7-4-5-8-3-2-6/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUXJXNSHCKHFIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-(2-methoxyethoxy)ethane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.0443000000000002 | RDKit |
| 1.0443 | RDKit | |
| Molar Refractivity | 36.489000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 181.994241692 g/mol | RDKit |
| Boiling Point | 90-95 °C @ 27 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 183.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11BrO2.
