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Molecule
Allyl Bromide
CAS: 106-95-6 · C3H5Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-95-6
- Molecular Formula
- C3H5Br
- Molecular Mass
- 120.98 g/mol
Identifiers
CAS Registry Number
106-95-6
SMILES
C=CCBr
InChI Key
BHELZAPQIKSEDF-UHFFFAOYSA-N
InChI
InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2
Names and Synonyms
- Allyl Bromide Synonym
- 1-Propene, 3-bromo- Synonym
- Propene, 3-bromo- Synonym
- 3-Bromo-1-propene Synonym
- Allyl bromide Synonym
- 3-Bromopropene Synonym
- 3-Bromopropylene Synonym
- 2-Propenyl bromide Synonym
- 1-Bromo-2-propene Synonym
- NSC 7596 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 | 1.40 g/cm³ | CAS Common Chemistry |
| 1.398 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allyl_bromide | CAS Common Chemistry |
| Canonical SMILES | BrCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BHELZAPQIKSEDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -119 °C | CAS Common Chemistry |
| Name | Allyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 4 | 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 | 1.5673 | RDKit |
| Molar Refractivity | 23.990999999999993 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 |
| Boiling Point | 71.3 °C @ 760 Torr | CAS Common Chemistry |
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 = 120.98 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5Br.
