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5-Bromovaleronitrile
CAS: 5414-21-1 | C5H8BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5414-21-1
Molecular Formula:
C5H8BrN
Molecular Mass:
162.03 g/mol
Names and Synonyms:
5-Bromovaleronitrile
Pentanenitrile, 5-bromo-
Valeronitrile, 5-bromo-
5-Bromopentanenitrile
5-Bromovaleronitrile
1-Cyano-4-bromobutane
δ-Bromovaleronitrile
1-Bromo-4-cyanobutane
NSC 8032
4-Cyanobutyl bromide
Identifiers:
SMILES:
N#CCCCCBr
InChI:
InChI=1S/C5H8BrN/c6-4-2-1-3-5-7/h1-4H2
Key Properties
Boiling Point
110-111 °C @ Press: 11 Torr
CAS Common Chemistry
Density
1.40 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 | 162.03 g/mol | CAS Common Chemistry |
| 160.984011356 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.3989 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 110-111 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C5H8BrN/c6-4-2-1-3-5-7/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NWWWGAKVHCSAEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromovaleronitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.07518 | RDKit |
| Molar Refractivity | 33.257999999999996 | RDKit |
