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Molecule
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
Identifiers
CAS Registry Number
5332-06-9
SMILES
N#CCCCBr
InChI Key
CQPGDDAKTTWVDD-UHFFFAOYSA-N
InChI
InChI=1S/C4H6BrN/c5-3-1-2-4-6/h1-3H2
Names and Synonyms
- 4-Bromobutyronitrile Synonym
- 3-Bromopropyl cyanide Synonym
- 4-Bromobutyronitrile Synonym
- 3-Cyanopropyl bromide Synonym
- 1-Bromo-3-cyanopropane Synonym
- NSC 3972 Synonym
- Butanenitrile, 4-bromo- Synonym
- Butyronitrile, 4-bromo- Synonym
- 4-Bromobutanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.00 g/mol | CAS Common Chemistry |
| 148.003 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.4967 g/cm3 @ 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 |
| 1.6851 | RDKit | |
| 1.66 | chempirical lib | |
| Molar Refractivity | 28.64099999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 146.968361292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 148.00 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
