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Molecule
3-Bromopropionitrile
CAS: 2417-90-5 · C3H4BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2417-90-5
- Molecular Formula
- C3H4BrN
- Molecular Mass
- 133.98 g/mol
Identifiers
CAS Registry Number
2417-90-5
SMILES
N#CCCBr
InChI Key
CQZIEDXCLQOOEH-UHFFFAOYSA-N
InChI
InChI=1S/C3H4BrN/c4-2-1-3-5/h1-2H2
Names and Synonyms
- 3-Bromopropionitrile Synonym
- Propanenitrile, 3-bromo- Synonym
- Propionitrile, 3-bromo- Synonym
- 3-Bromopropanenitrile Synonym
- β-Bromopropionitrile Synonym
- 3-Bromopropionitrile Synonym
- 1-Bromo-2-cyanoethane Synonym
- 2-Bromoethyl cyanide Synonym
- 2-Cyanoethyl bromide Synonym
- NSC 8021 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.98 g/mol | CAS Common Chemistry |
| 133.976 g/mol | RDKit | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.6152 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H4BrN/c4-2-1-3-5/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CQZIEDXCLQOOEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromopropionitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.29498 | RDKit |
| 1.295 | RDKit | |
| 1.27 | chempirical lib | |
| Molar Refractivity | 24.023999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 132.952711228 g/mol | RDKit |
| Boiling Point | 92 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 133.98 g/mol; density = 1.620 g/mL. Edit any field — others recompute live.
