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Molecule
2,3-Dibromopropionitrile
CAS: 4554-16-9 · C3H3Br2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4554-16-9
- Molecular Formula
- C3H3Br2N
- Molecular Mass
- 212.87 g/mol
Identifiers
CAS Registry Number
4554-16-9
SMILES
N#CC(Br)CBr
InChI Key
ARRIEYYNOLTVTE-UHFFFAOYSA-N
InChI
InChI=1S/C3H3Br2N/c4-1-3(5)2-6/h3H,1H2
Names and Synonyms
- 2,3-Dibromopropionitrile Systematic Name
- Propanenitrile, 2,3-dibromo- Synonym
- Propionitrile, 2,3-dibromo- Synonym
- 2,3-Dibromopropanenitrile Synonym
- 2,3-Dibromopropionitrile Synonym
- α,β-Dibromopropionitrile Synonym
- 2,3-Dibromopropanonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.87 g/mol | CAS Common Chemistry |
| 212.87199999999999 g/mol | RDKit | |
| 212.872 g/mol | RDKit | |
| Density | 2.17 g/cm³ | CAS Common Chemistry |
| 2.174 g/cm3 @ 20 °C | 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 |
| 1.6684 | RDKit | |
| Molar Refractivity | 32.122 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 210.863223296 g/mol | RDKit |
| Boiling Point | 106-107 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 212.87 g/mol; density = 2.170 g/mL. Edit any field — others recompute live.
