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Allyl Bromide
CAS: 106-95-6 | C3H5Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-95-6
Molecular Formula:
C3H5Br
Molecular Weight:
120.97699999999999 g/mol
Names and Synonyms:
Allyl Bromide
1-Propene, 3-bromo-
Propene, 3-bromo-
3-Bromo-1-propene
Allyl bromide
3-Bromopropene
3-Bromopropylene
2-Propenyl bromide
1-Bromo-2-propene
NSC 7596
Identifiers:
SMILES:
C=CCBr
InChI:
InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.97699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.95746226 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5673 | RDKit |
| molecular_mass | 120.98 g/mol | Legacy Database |
| density | 1.40 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Allyl_bromide None | Legacy Database |
| cas-boiling-point | 71.3 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | BrCC=C None | Legacy Database |
| cas-density | 1.398 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BHELZAPQIKSEDF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -119 °C None | Legacy Database |
| cas-name | Allyl bromide None | Legacy Database |
| wikipedia-name | Allyl bromide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.990999999999993 | RDKit |
