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4-Bromobutyronitrile
CAS: 5332-06-9 | C4H6BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5332-06-9
Molecular Formula:
C4H6BrN
Molecular Weight:
148.003 g/mol
Names and Synonyms:
4-Bromobutyronitrile
3-Bromopropyl cyanide
4-Bromobutyronitrile
3-Cyanopropyl bromide
1-Bromo-3-cyanopropane
NSC 3972
Butanenitrile, 4-bromo-
Butyronitrile, 4-bromo-
4-Bromobutanenitrile
Identifiers:
SMILES:
N#CCCCBr
InChI:
InChI=1S/C4H6BrN/c5-3-1-2-4-6/h1-3H2
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 | 148.003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.968361292 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.68508 | RDKit |
| cas-melting-point | 104-105 °C None | Legacy Database |
| molecular_mass | 148.00 g/mol | Legacy Database |
| density | 1.50 g/cm³ | Legacy Database |
| cas-boiling-point | 206 °C None | Legacy Database |
| cas-canonical-smile | N#CCCCBr None | Legacy Database |
| cas-density | 1.4967 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6BrN/c5-3-1-2-4-6/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CQPGDDAKTTWVDD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Bromobutyronitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.64099999999999 | RDKit |
