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Molecule
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
Identifiers
CAS Registry Number
5414-21-1
SMILES
N#CCCCCBr
InChI Key
NWWWGAKVHCSAEU-UHFFFAOYSA-N
InChI
InChI=1S/C5H8BrN/c6-4-2-1-3-5-7/h1-4H2
Names and Synonyms
- 5-Bromovaleronitrile Systematic Name
- Pentanenitrile, 5-bromo- Synonym
- Valeronitrile, 5-bromo- Synonym
- 5-Bromopentanenitrile Synonym
- 5-Bromovaleronitrile Synonym
- 1-Cyano-4-bromobutane Synonym
- δ-Bromovaleronitrile Synonym
- 1-Bromo-4-cyanobutane Synonym
- NSC 8032 Synonym
- 4-Cyanobutyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.03 g/mol | CAS Common Chemistry |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.3989 g/cm3 @ 20 °C | 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 |
| 2.0752 | RDKit | |
| 2.05 | chempirical lib | |
| Molar Refractivity | 33.257999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 160.984011356 g/mol | RDKit |
| Boiling Point | 110-111 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 162.03 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
