Back to Search
1-Bromopropane
CAS: 106-94-5 | C3H7Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-94-5
Molecular Formula:
C3H7Br
Molecular Weight:
122.993 g/mol
Names and Synonyms:
1-Bromopropane
Propane, 1-bromo-
1-Bromopropane
Propyl bromide
n-Propyl bromide
Leksol
Ascusol MC
1-Propyl bromide
Drysolv
3-Bromopropane
Abzol JG
PS Cleaner
Identifiers:
SMILES:
CCCBr
InChI:
InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3
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 | 122.993 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.973112324 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 | 1.7913000000000001 | RDKit |
| molecular_mass | 122.99 g/mol | Legacy Database |
| density | 1.35 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1-Bromopropane None | Legacy Database |
| cas-boiling-point | 71 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | BrCCC None | Legacy Database |
| cas-density | 1.353 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CYNYIHKIEHGYOZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -110 °C None | Legacy Database |
| cas-name | 1-Bromopropane None | Legacy Database |
| wikipedia-name | 1-Bromopropane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.08499999999999 | RDKit |
