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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
Names and Synonyms:
3-Bromopropionitrile
Propanenitrile, 3-bromo-
Propionitrile, 3-bromo-
3-Bromopropanenitrile
β-Bromopropionitrile
3-Bromopropionitrile
1-Bromo-2-cyanoethane
2-Bromoethyl cyanide
2-Cyanoethyl bromide
NSC 8021
Identifiers:
SMILES:
N#CCCBr
InChI:
InChI=1S/C3H4BrN/c4-2-1-3-5/h1-2H2
Key Properties
Boiling Point
92 °C @ Press: 25 Torr
CAS Common Chemistry
Density
1.62 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 | 133.98 g/mol | CAS Common Chemistry |
| 133.976 g/mol | RDKit | |
| 132.952711228 g/mol | RDKit | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.6152 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 92 °C @ Press: 25 Torr | 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 |
| Molar Refractivity | 24.023999999999994 | RDKit |
