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Molecule
2-Bromoisobutyl Bromide
CAS: 594-34-3 · C4H8Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 594-34-3
- Molecular Formula
- C4H8Br2
- Molecular Mass
- 215.92 g/mol
Identifiers
CAS Registry Number
594-34-3
SMILES
CC(C)(Br)CBr
InChI Key
SDTXSEXYPROZSZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8Br2/c1-4(2,6)3-5/h3H2,1-2H3
Names and Synonyms
- 2-Bromoisobutyl Bromide Synonym
- Propane, 1,2-dibromo-2-methyl- Synonym
- 1,2-Dibromo-2-methylpropane Synonym
- Isobutylene bromide Synonym
- NSC 9233 Synonym
- 2-Bromoisobutyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.92 g/mol | CAS Common Chemistry |
| 215.916 g/mol | RDKit | |
| Density | 1.76 g/cm³ | CAS Common Chemistry |
| 1.7628 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 150 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC(Br)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8Br2/c1-4(2,6)3-5/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SDTXSEXYPROZSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10.5 °C | CAS Common Chemistry |
| Name | 2-Bromoisobutyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.554800000000001 | RDKit |
| 2.5548 | RDKit | |
| Molar Refractivity | 36.800000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 213.899274456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 215.92 g/mol; density = 1.760 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8Br2.
