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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
Names and Synonyms:
2-Bromo-1,1-Dimethoxyethane
Ethane, 2-bromo-1,1-dimethoxy-
Acetaldehyde, bromo-, dimethyl acetal
2-Bromo-1,1-dimethoxyethane
Bromoacetaldehyde dimethyl acetal
2,2-Dimethoxybromoethane
2,2-Dimethoxyethyl bromide
1-Bromo-2,2-dimethoxyethane
2-Bromoacetaldehyde dimethyl acetal
1,1-Dimethoxy-2-bromoethane
NSC 73700
2,2-Dimethoxy-1-bromoethane
Bromoacetoaldehyde dimethyl acetal
Identifiers:
SMILES:
COC(CBr)OC
InChI:
InChI=1S/C4H9BrO2/c1-6-4(3-5)7-2/h4H,3H2,1-2H3
Key Properties
Boiling Point
149 °C
CAS Common Chemistry
Density
1.43 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 | 169.02 g/mol | CAS Common Chemistry |
| 169.018 g/mol | RDKit | |
| 167.978591628 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.430 g/cm3 @ Temp: 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 | RDKit |
