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2-Bromoethyl Acetate
CAS: 927-68-4 | C4H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
927-68-4
Molecular Formula:
C4H7BrO2
Molecular Mass:
167.00 g/mol
Names and Synonyms:
2-Bromoethyl Acetate
Ethanol, 2-bromo-, 1-acetate
Ethanol, 2-bromo-, acetate
Acetic acid 2-bromoethyl ester
1-Bromo-2-acetoxyethane
2-Bromoethyl acetate
1-Acetoxy-2-bromoethane
2-Acetoxyethyl bromide
NSC 7079
2-Bromoethanol acetate
Identifiers:
SMILES:
CC(=O)OCCBr
InChI:
InChI=1S/C4H7BrO2/c1-4(6)7-3-2-5/h2-3H2,1H3
Key Properties
Boiling Point
162.5 °C
CAS Common Chemistry
Melting Point
-13.8 °C
CAS Common Chemistry
Density
1.50 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 | 167.00 g/mol | CAS Common Chemistry |
| 167.002 g/mol | RDKit | |
| 165.962941564 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.502 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Boiling Point | 162.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCBr)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7BrO2/c1-4(6)7-3-2-5/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RGHQKFQZGLKBCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -13.8 °C | CAS Common Chemistry |
| Name | 2-Bromoethyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9444 | RDKit |
| Molar Refractivity | 30.42699999999999 | RDKit |
