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Molecule
2-Bromo-1,1-Dimethoxyethane
CAS: 7252-83-7 · C4H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7252-83-7
- Molecular Formula
- C4H9BrO2
- Molecular Mass
- 169.02 g/mol
Identifiers
CAS Registry Number
7252-83-7
SMILES
COC(CBr)OC
InChI Key
FUSFWUFSEJXMRQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H9BrO2/c1-6-4(3-5)7-2/h4H,3H2,1-2H3
Names and Synonyms
- 2-Bromo-1,1-Dimethoxyethane Synonym
- Ethane, 2-bromo-1,1-dimethoxy- Synonym
- Acetaldehyde, bromo-, dimethyl acetal Synonym
- 2-Bromo-1,1-dimethoxyethane Synonym
- Bromoacetaldehyde dimethyl acetal Synonym
- 2,2-Dimethoxybromoethane Synonym
- 2,2-Dimethoxyethyl bromide Synonym
- 1-Bromo-2,2-dimethoxyethane Synonym
- 2-Bromoacetaldehyde dimethyl acetal Synonym
- 1,1-Dimethoxy-2-bromoethane Synonym
- NSC 73700 Synonym
- 2,2-Dimethoxy-1-bromoethane Synonym
- Bromoacetoaldehyde dimethyl acetal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.02 g/mol | CAS Common Chemistry |
| 169.018 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.430 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 149 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9BrO2/c1-6-4(3-5)7-2/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FUSFWUFSEJXMRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1,1-dimethoxyethane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.0002 | RDKit |
| Molar Refractivity | 31.599999999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 167.978591628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 169.02 g/mol; density = 1.430 g/mL. Edit any field — others recompute live.
