Back to Search
2,3-Dibromopropionitrile
CAS: 4554-16-9 | C3H3Br2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4554-16-9
Molecular Formula:
C3H3Br2N
Molecular Mass:
212.87 g/mol
Names and Synonyms:
2,3-Dibromopropionitrile
Propanenitrile, 2,3-dibromo-
Propionitrile, 2,3-dibromo-
2,3-Dibromopropanenitrile
2,3-Dibromopropionitrile
α,β-Dibromopropionitrile
2,3-Dibromopropanonitrile
Identifiers:
SMILES:
N#CC(Br)CBr
InChI:
InChI=1S/C3H3Br2N/c4-1-3(5)2-6/h3H,1H2
Key Properties
Boiling Point
106-107 °C @ Press: 22 Torr
CAS Common Chemistry
Melting Point
131-132 °C
CAS Common Chemistry
Density
2.17 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 | 212.87 g/mol | CAS Common Chemistry |
| 212.87199999999999 g/mol | RDKit | |
| 210.863223296 g/mol | RDKit | |
| Density | 2.17 g/cm³ | CAS Common Chemistry |
| 2.174 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 106-107 °C @ Press: 22 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC(Br)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H3Br2N/c4-1-3(5)2-6/h3H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ARRIEYYNOLTVTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131-132 °C | CAS Common Chemistry |
| Name | 2,3-Dibromopropionitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.66838 | RDKit |
| Molar Refractivity | 32.122 | RDKit |
