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Molecule
2-Bromoisobutyryl Bromide
CAS: 20769-85-1 · C4H6Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20769-85-1
- Molecular Formula
- C4H6Br2O
- Molecular Mass
- 229.90 g/mol
Identifiers
CAS Registry Number
20769-85-1
SMILES
CC(C)(Br)C(=O)Br
InChI Key
YOCIJWAHRAJQFT-UHFFFAOYSA-N
InChI
InChI=1S/C4H6Br2O/c1-4(2,6)3(5)7/h1-2H3
Names and Synonyms
- 2-Bromoisobutyryl Bromide Synonym
- 2-Bromoisobutanoyl bromide Synonym
- Propanoyl bromide, 2-bromo-2-methyl- Synonym
- Propionyl bromide, 2-bromo-2-methyl- Synonym
- 2-Bromo-2-methylpropanoyl bromide Synonym
- α-Bromoisobutyryl bromide Synonym
- 2-Bromo-2-methylpropionyl bromide Synonym
- Bromodimethylacetyl bromide Synonym
- 2-Bromoisobutyryl bromide Synonym
- 2-Bromoisobutyric bromide Synonym
- Bromoisobutyryl bromide Synonym
- 2-Methyl-2-bromopropionyl bromide Synonym
- 1,2-Dibromo-2-methylpropanal Synonym
- Bibb Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.90 g/mol | CAS Common Chemistry |
| 229.899 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 |
| 2.0814 | RDKit | |
| Molar Refractivity | 36.940000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 227.878539012 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 229.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6Br2O.
