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Molecule
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
Identifiers
CAS Registry Number
3252-43-5
SMILES
N#CC(Br)Br
InChI Key
NDSBDLSWTGLNQA-UHFFFAOYSA-N
InChI
InChI=1S/C2HBr2N/c3-2(4)1-5/h2H
Names and Synonyms
- Dibromoacetonitrile Common Name
- Acetonitrile, 2,2-dibromo- Synonym
- Acetonitrile, dibromo- Synonym
- 2,2-Dibromoacetonitrile Synonym
- Dibromoacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.85 g/mol | CAS Common Chemistry |
| 198.845 g/mol | RDKit | |
| Density | 2.30 g/cm³ | CAS Common Chemistry |
| 2.296 g/cm3 @ 25 °C | 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 |
| 1.6259 | RDKit | |
| 1.64 | chempirical lib | |
| Molar Refractivity | 27.255 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 196.847573232 g/mol | RDKit |
| Boiling Point | 67-69 °C @ 24 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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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 = 198.85 g/mol; density = 2.300 g/mL. Edit any field — others recompute live.
