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Bromoacetaldehyde Diethyl Acetal
CAS: 2032-35-1 | C6H13BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2032-35-1
Molecular Formula:
C6H13BrO2
Molecular Mass:
197.07 g/mol
Names and Synonyms:
Bromoacetaldehyde Diethyl Acetal
Ethane, 2-bromo-1,1-diethoxy-
Acetaldehyde, bromo-, diethyl acetal
2-Bromo-1,1-diethoxyethane
Bromacetal
1,1-Diethoxy-2-bromoethane
Bromoacetaldehyde diethyl acetal
Diethyl bromoacetaldehyde acetal
2-Bromoacetaldehyde diethyl acetal
1-Bromo-2,2-diethoxyethane
2,2-Diethoxyethyl bromide
α-Bromoacetaldehyde diethyl acetal
Bromacetaldehyde diethyl acetal
Bromoacetal
NSC 8036
Identifiers:
SMILES:
CCOC(CBr)OCC
InChI:
InChI=1S/C6H13BrO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3
Key Properties
Boiling Point
57-58 °C @ Press: 9 Torr
CAS Common Chemistry
Density
1.30 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.07 g/mol | CAS Common Chemistry |
| 197.072 g/mol | RDKit | |
| 196.009891756 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.2960 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 57-58 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCC(OCC)OCC | 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 | RDKit |
