Back to Search
Ethanol, 1-Bromo-, 1-Acetate
CAS: 40258-78-4 | C4H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40258-78-4
Molecular Formula:
C4H7BrO2
Molecular Mass:
167.00 g/mol
Names and Synonyms:
Ethanol, 1-Bromo-, 1-Acetate
Ethanol, 1-bromo-, 1-acetate
Ethanol, 1-bromo-, acetate
1-Bromoethyl acetate
α-Bromoethyl acetate
1-Acetoxyethyl bromide
(RS)-1-Acetoxyethyl bromide
Identifiers:
SMILES:
CC(=O)OC(C)Br
InChI:
InChI=1S/C4H7BrO2/c1-3(5)7-4(2)6/h3H,1-2H3
Key Properties
Boiling Point
122-125 °C @ Press: 738 Torr
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 | 167.00 g/mol | CAS Common Chemistry |
| 167.002 g/mol | RDKit | |
| 165.962941564 g/mol | RDKit | |
| Boiling Point | 122-125 °C @ Press: 738 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(Br)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7BrO2/c1-3(5)7-4(2)6/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IIASCQBFNHWZBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanol, 1-bromo-, 1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.2904 | RDKit |
| Molar Refractivity | 30.15499999999999 | RDKit |
