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Molecule
Bromoacetaldehyde Diethyl Acetal
CAS: 2032-35-1 · C6H13BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2032-35-1
- Molecular Formula
- C6H13BrO2
- Molecular Mass
- 197.07 g/mol
Identifiers
CAS Registry Number
2032-35-1
SMILES
CCOC(CBr)OCC
InChI Key
LILXDMFJXYAKMK-UHFFFAOYSA-N
InChI
InChI=1S/C6H13BrO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3
Names and Synonyms
- Bromoacetaldehyde Diethyl Acetal Synonym
- Ethane, 2-bromo-1,1-diethoxy- Synonym
- Acetaldehyde, bromo-, diethyl acetal Synonym
- 2-Bromo-1,1-diethoxyethane Synonym
- Bromacetal Synonym
- 1,1-Diethoxy-2-bromoethane Synonym
- Bromoacetaldehyde diethyl acetal Synonym
- Diethyl bromoacetaldehyde acetal Synonym
- 2-Bromoacetaldehyde diethyl acetal Synonym
- 1-Bromo-2,2-diethoxyethane Synonym
- 2,2-Diethoxyethyl bromide Synonym
- α-Bromoacetaldehyde diethyl acetal Synonym
- Bromacetaldehyde diethyl acetal Synonym
- Bromoacetal Synonym
- NSC 8036 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | BrCC(OCC)OCC | CAS Common Chemistry |
| Molecular Mass | 197.07 g/mol | CAS Common Chemistry |
| 197.072 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.2960 g/cm3 @ 19 °C | CAS Common Chemistry | |
| InChI | InChI=1S/C6H13BrO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LILXDMFJXYAKMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromoacetaldehyde diethyl acetal | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.7804 | RDKit |
| Molar Refractivity | 40.83400000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 196.009891756 g/mol | RDKit |
| Boiling Point | 57-58 °C @ 9 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 |
|---|
200 ppm
180
160
140
120
100
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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 = 197.07 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
