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2-Bromopropionyl Bromide
CAS: 563-76-8 | C3H4Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
563-76-8
Molecular Formula:
C3H4Br2O
Molecular Mass:
215.87 g/mol
Names and Synonyms:
2-Bromopropionyl Bromide
Propanoyl bromide, 2-bromo-
Propionyl bromide, 2-bromo-
2-Bromopropanoyl bromide
2-Bromopropionyl bromide
α-Bromopropionyl bromide
α-Bromopropanyl bromide
DL-2-Bromopropionyl bromide
(±)-2-Bromopropanoyl bromide
2-Bromoisopropionyl chloride
Identifiers:
SMILES:
CC(Br)C(=O)Br
InChI:
InChI=1S/C3H4Br2O/c1-2(4)3(5)6/h2H,1H3
Key Properties
Boiling Point
153-155 °C
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 | 215.87 g/mol | CAS Common Chemistry |
| 215.87199999999999 g/mol | RDKit | |
| 213.862888948 g/mol | RDKit | |
| Boiling Point | 153-155 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Br)C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Br2O/c1-2(4)3(5)6/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ILLHORFDXDLILE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromopropionyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.6913 | RDKit |
| Molar Refractivity | 32.32299999999999 | RDKit |
