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Isopropyl Bromoacetate
CAS: 29921-57-1 | C5H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29921-57-1
Molecular Formula:
C5H9BrO2
Molecular Mass:
181.03 g/mol
Names and Synonyms:
Isopropyl Bromoacetate
Acetic acid, 2-bromo-, 1-methylethyl ester
Acetic acid, bromo-, isopropyl ester
Acetic acid, bromo-, 1-methylethyl ester
Isopropyl bromoacetate
1-Methylethyl monobromoacetate
Isopropyl α-bromoacetate
Bromoacetic acid isopropyl ester
2-Bromoacetic acid isopropyl ester
Isopropyl 2-bromoacetate
Identifiers:
SMILES:
CC(C)OC(=O)CBr
InChI:
InChI=1S/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3
Key Properties
Boiling Point
52-54 °C @ Press: 10 Torr
CAS Common Chemistry
Density
1.40 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 | 181.03 g/mol | CAS Common Chemistry |
| 181.029 g/mol | RDKit | |
| 179.978591628 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.3980 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 52-54 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JCWLEWKPXYZHGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isopropyl bromoacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.3329 | RDKit |
| Molar Refractivity | 35.022 | RDKit |
