Back to Search
Molecule
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
Identifiers
CAS Registry Number
40258-78-4
SMILES
CC(=O)OC(C)Br
InChI Key
IIASCQBFNHWZBE-UHFFFAOYSA-N
InChI
InChI=1S/C4H7BrO2/c1-3(5)7-4(2)6/h3H,1-2H3
Names and Synonyms
- Ethanol, 1-Bromo-, 1-Acetate Synonym
- Ethanol, 1-bromo-, 1-acetate Synonym
- Ethanol, 1-bromo-, acetate Synonym
- 1-Bromoethyl acetate Synonym
- α-Bromoethyl acetate Synonym
- 1-Acetoxyethyl bromide Synonym
- (RS)-1-Acetoxyethyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.00 g/mol | CAS Common Chemistry |
| 167.002 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 165.962941564 g/mol | RDKit |
| Boiling Point | 122-125 °C @ 738 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 167.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7BrO2.
