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Sodium Cyanoborohydride
CAS: 25895-60-7 | CH3BNNa
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25895-60-7
Molecular Formula:
CH3BNNa
Molecular Weight:
62.843999999999994 g/mol
Names and Synonyms:
Sodium Cyanoborohydride
Synonym
Borate(1-), (cyano-κC)trihydro-, sodium, (T-4)-
Synonym
Sodium cyanoborohydride
Synonym
Sodium borocyanohydride
Synonym
Sodium cyanotrihydroborate
Synonym
Sodium cyanotrihydroborate(1-)
Synonym
Sodium cyanoboronhydride
Synonym
Sodium cyanoboranuide
Synonym
Borate(1-), (cyano-κC)trihydro-, sodium (1:1), (T-4)-
Synonym
Borate(1-), cyanotrihydro-, sodium
Synonym
Borate(1-), (cyano-C)trihydro-, sodium, (T-4)-
Synonym
Identifiers:
SMILES:
[BH3-]C#N.[Na+]
InChI:
InChI=1S/CH3BN.Na/c2-1-3;/h2H3;/q-1;+1
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 | 62.84 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sodium_cyanoborohydride None | Legacy Database |
| cas-canonical-smile | [Na+].[H-][B+3]([H-])([H-])[C-]#N None | Legacy Database |
| cas-inchi | InChI=1S/CH3BN.Na/c2-1-3;/h2H3;/q-1;+1 None | Legacy Database |
| cas-inchi-key | InChIKey=CVDUGUOQTVTBJH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 185 °C None | Legacy Database |
| cas-name | Sodium cyanoborohydride None | Legacy Database |
| wikipedia-name | Sodium cyanoborohydride None | Legacy Database |
| LogP | -4.16312 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 62.843999999999994 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 63.02562377599999 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 | 15.551999999999998 | RDKit |