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Dibromoacetonitrile
CAS: 3252-43-5 | C2HBr2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3252-43-5
Molecular Formula:
C2HBr2N
Molecular Mass:
198.85 g/mol
Names and Synonyms:
Dibromoacetonitrile
Acetonitrile, 2,2-dibromo-
Acetonitrile, dibromo-
2,2-Dibromoacetonitrile
Dibromoacetonitrile
Identifiers:
SMILES:
N#CC(Br)Br
InChI:
InChI=1S/C2HBr2N/c3-2(4)1-5/h2H
Key Properties
Boiling Point
67-69 °C @ Press: 24 Torr
CAS Common Chemistry
Density
2.30 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 | 198.85 g/mol | CAS Common Chemistry |
| 198.845 g/mol | RDKit | |
| 196.847573232 g/mol | RDKit | |
| Density | 2.30 g/cm³ | CAS Common Chemistry |
| 2.296 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 67-69 °C @ Press: 24 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC(Br)Br | CAS Common Chemistry |
| InChI | InChI=1S/C2HBr2N/c3-2(4)1-5/h2H | CAS Common Chemistry |
| InChI Key | InChIKey=NDSBDLSWTGLNQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dibromoacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.62588 | RDKit |
| Molar Refractivity | 27.255 | RDKit |
