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Molecule
2,3-Dibromopropene
CAS: 513-31-5 · C3H4Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 513-31-5
- Molecular Formula
- C3H4Br2
- Molecular Mass
- 199.87 g/mol
Identifiers
CAS Registry Number
513-31-5
SMILES
C=C(Br)CBr
InChI Key
YMFWYDYJHRGGPF-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Br2/c1-3(5)2-4/h1-2H2
Names and Synonyms
- 2,3-Dibromopropene Systematic Name
- 1-Propene, 2,3-dibromo- Synonym
- Propene, 2,3-dibromo- Synonym
- 2,3-Dibromo-1-propene Synonym
- 2-Bromoallyl bromide Synonym
- 2,3-Dibromopropene Synonym
- 2,3-Dibromopropylene Synonym
- α-Epidibromohydrin Synonym
- 1,2-Dibromo-2-propene Synonym
- NSC 6200 Synonym
- (2-Bromo-2-propenyl) bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.87 g/mol | CAS Common Chemistry |
| 199.873 g/mol | RDKit | |
| Density | 1.97 g/cm³ | CAS Common Chemistry |
| 1.9702 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 141 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(=C)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Br2/c1-3(5)2-4/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YMFWYDYJHRGGPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dibromopropene | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 2.2899000000000003 | RDKit |
| 2.2899 | RDKit | |
| Molar Refractivity | 31.860999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 197.867974328 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.
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MW = 199.87 g/mol; density = 1.970 g/mL. Edit any field — others recompute live.
