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Cyanogen Bromide
CAS: 506-68-3 | CBrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
506-68-3
Molecular Formula:
CBrN
Molecular Weight:
105.922 g/mol
Names and Synonyms:
Cyanogen Bromide
Cyanogen bromide ((CN)Br)
Cyanogen bromide
Bromine cyanide
Bromocyanogen
Bromocyanide (BrCN)
Bromocyanide
Bromocyan
Cyanogen bromide (BrCN)
Cyanogen monobromide
Bromine cyanide (BrCN)
Cyanobromide
Campilit
Bromine monocyanide
NSC 89684
Cyanic bromide
Carbononitridic bromide
Identifiers:
SMILES:
N#CBr
InChI:
InChI=1S/CBrN/c2-1-3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 105.922 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.9214111 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.86238 | RDKit |
| molecular_mass | 105.92 g/mol | Legacy Database |
| density | 2.02 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cyanogen_bromide None | Legacy Database |
| cas-boiling-point | 61.4 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N#CBr None | Legacy Database |
| cas-density | 2.015 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/CBrN/c2-1-3 None | Legacy Database |
| cas-inchi-key | InChIKey=ATDGTVJJHBUTRL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 52 °C None | Legacy Database |
| cas-name | Cyanogen bromide None | Legacy Database |
| wikipedia-name | Cyanogen bromide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.54 | RDKit |
