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Molecule
Bromoacetonitrile
CAS: 590-17-0 · C2H2BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 590-17-0
- Molecular Formula
- C2H2BrN
- Molecular Mass
- 119.95 g/mol
Identifiers
CAS Registry Number
590-17-0
SMILES
N#CCBr
InChI Key
REXUYBKPWIPONM-UHFFFAOYSA-N
InChI
InChI=1S/C2H2BrN/c3-1-2-4/h1H2
Names and Synonyms
- Bromoacetonitrile Synonym
- Acetonitrile, 2-bromo- Synonym
- Acetonitrile, bromo- Synonym
- 2-Bromoacetonitrile Synonym
- Bromoacetonitrile Synonym
- Bromomethyl cyanide Synonym
- Cyanomethyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.95 g/mol | CAS Common Chemistry |
| 119.94899999999998 g/mol | RDKit | |
| 119.949 g/mol | RDKit | |
| Canonical SMILES | N#CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C2H2BrN/c3-1-2-4/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=REXUYBKPWIPONM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromoacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 4 | 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 | 0.90488 | RDKit |
| 0.9049 | RDKit | |
| 0.88 | chempirical lib | |
| Molar Refractivity | 19.406999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 118.937061164 g/mol | RDKit |
| Boiling Point | 60-62 °C @ 24 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 119.95 g/mol. Edit any field — others recompute live.
