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Molecule
2-Bromopropene
CAS: 557-93-7 · C3H5Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 557-93-7
- Molecular Formula
- C3H5Br
- Molecular Mass
- 120.98 g/mol
Identifiers
CAS Registry Number
557-93-7
SMILES
C=C(C)Br
InChI Key
PHMRPWPDDRGGGF-UHFFFAOYSA-N
InChI
InChI=1S/C3H5Br/c1-3(2)4/h1H2,2H3
Names and Synonyms
- 2-Bromopropene Systematic Name
- 1-Propene, 2-bromo- Synonym
- Propene, 2-bromo- Synonym
- 2-Bromo-1-propene Synonym
- Isopropenyl bromide Synonym
- 2-Bromopropene Synonym
- 2-Bromopropylene Synonym
- α-Methylvinyl bromide Synonym
- NSC 87535 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.98 g/mol | CAS Common Chemistry |
| 120.97699999999999 g/mol | RDKit | |
| 120.977 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.4333 g/cm3 @ 16.2 °C | CAS Common Chemistry | |
| Boiling Point | 48.4 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5Br/c1-3(2)4/h1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PHMRPWPDDRGGGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -126 °C | CAS Common Chemistry |
| Name | 2-Bromopropene | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.9149 | RDKit |
| 1.82 | chempirical lib | |
| Molar Refractivity | 23.740999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 119.95746226 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 120.98 g/mol; density = 1.430 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5Br.
