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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 Weight:
119.94899999999998 g/mol
Names and Synonyms:
Bromoacetonitrile
Acetonitrile, 2-bromo-
Acetonitrile, bromo-
2-Bromoacetonitrile
Bromoacetonitrile
Bromomethyl cyanide
Cyanomethyl bromide
Identifiers:
SMILES:
N#CCBr
InChI:
InChI=1S/C2H2BrN/c3-1-2-4/h1H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 119.95 g/mol | Legacy Database |
| cas-boiling-point | 60-62 °C @ Press: 24 Torr None | Legacy Database |
| cas-canonical-smile | N#CCBr None | Legacy Database |
| cas-inchi | InChI=1S/C2H2BrN/c3-1-2-4/h1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=REXUYBKPWIPONM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Bromoacetonitrile None | Legacy Database |
| LogP | 0.90488 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.94899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.937061164 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.406999999999996 | RDKit |
