Back to Search
2-Bromoisobutyryl Bromide
CAS: 20769-85-1 | C4H6Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20769-85-1
Molecular Formula:
C4H6Br2O
Molecular Mass:
229.90 g/mol
Names and Synonyms:
2-Bromoisobutyryl Bromide
2-Bromoisobutanoyl bromide
Propanoyl bromide, 2-bromo-2-methyl-
Propionyl bromide, 2-bromo-2-methyl-
2-Bromo-2-methylpropanoyl bromide
α-Bromoisobutyryl bromide
2-Bromo-2-methylpropionyl bromide
Bromodimethylacetyl bromide
2-Bromoisobutyryl bromide
2-Bromoisobutyric bromide
Bromoisobutyryl bromide
2-Methyl-2-bromopropionyl bromide
1,2-Dibromo-2-methylpropanal
Bibb
Identifiers:
SMILES:
CC(C)(Br)C(=O)Br
InChI:
InChI=1S/C4H6Br2O/c1-4(2,6)3(5)7/h1-2H3
Key Properties
Boiling Point
163 °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 | 229.90 g/mol | CAS Common Chemistry |
| 229.899 g/mol | RDKit | |
| 227.878539012 g/mol | RDKit | |
| Boiling Point | 163 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Br)C(Br)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Br2O/c1-4(2,6)3(5)7/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YOCIJWAHRAJQFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromoisobutyryl bromide | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.0814000000000004 | RDKit |
| Molar Refractivity | 36.940000000000005 | RDKit |
