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Molecule
Cyanogen Bromide
CAS: 506-68-3 · CBrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 506-68-3
- Molecular Formula
- CBrN
- Molecular Mass
- 105.92 g/mol
Identifiers
CAS Registry Number
506-68-3
SMILES
N#CBr
InChI Key
ATDGTVJJHBUTRL-UHFFFAOYSA-N
InChI
InChI=1S/CBrN/c2-1-3
Names and Synonyms
- Cyanogen Bromide Synonym
- Cyanogen bromide ((CN)Br) Synonym
- Cyanogen bromide Synonym
- Bromine cyanide Synonym
- Bromocyanogen Synonym
- Bromocyanide (BrCN) Synonym
- Bromocyanide Synonym
- Bromocyan Synonym
- Cyanogen bromide (BrCN) Synonym
- Cyanogen monobromide Synonym
- Bromine cyanide (BrCN) Synonym
- Cyanobromide Synonym
- Campilit Synonym
- Bromine monocyanide Synonym
- NSC 89684 Synonym
- Cyanic bromide Synonym
- Carbononitridic bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.92 g/mol | CAS Common Chemistry |
| 105.922 g/mol | RDKit | |
| Density | 2.02 g/cm³ | CAS Common Chemistry |
| 2.015 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyanogen_bromide | CAS Common Chemistry |
| Canonical SMILES | N#CBr | CAS Common Chemistry |
| InChI | InChI=1S/CBrN/c2-1-3 | CAS Common Chemistry |
| InChI Key | InChIKey=ATDGTVJJHBUTRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | Cyanogen bromide | CAS Common Chemistry |
| Heavy Atom Count | 3 | 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 | 0.86238 | RDKit |
| 0.8624 | RDKit | |
| Molar Refractivity | 14.54 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 104.9214111 g/mol | RDKit |
| Boiling Point | 61.4 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 105.92 g/mol; density = 2.020 g/mL. Edit any field — others recompute live.
