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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 Mass:
148.00 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
Key Properties
Boiling Point
206 °C
CAS Common Chemistry
Melting Point
104-105 °C
CAS Common Chemistry
Density
1.50 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.00 g/mol | CAS Common Chemistry |
| 148.003 g/mol | RDKit | |
| 146.968361292 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.4967 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 206 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H6BrN/c5-3-1-2-4-6/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CQPGDDAKTTWVDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C | CAS Common Chemistry |
| Name | 4-Bromobutyronitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.68508 | RDKit |
| Molar Refractivity | 28.64099999999999 | RDKit |
