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Sodium Triacetoxyborohydride
CAS: 56553-60-7 | C6H10BNaO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56553-60-7
Molecular Formula:
C6H10BNaO6
Molecular Mass:
211.94 g/mol
Names and Synonyms:
Sodium Triacetoxyborohydride
Borate(1-), tris(acetato-κO)hydro-, sodium (1:1), (T-4)-
Borate(1-), tris(acetato-O)hydro-, sodium, (T-4)-
Borate(1-), tris(acetato-κO)hydro-, sodium, (T-4)-
Hydride, boron complex
Sodium triacetoxyborohydride
Sodium triacetoxy(hydro)borate
Sodium triacetatohydroborate
Sodium borohydride acetate
Identifiers:
SMILES:
CC(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]
InChI:
InChI=1S/C6H10BO6.Na/c1-4(8)11-7(12-5(2)9)13-6(3)10;/h7H,1-3H3;/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.94 g/mol | CAS Common Chemistry |
| 211.94199999999998 g/mol | RDKit | |
| 212.04681272 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_triacetoxyborohydride | CAS Common Chemistry |
| Canonical SMILES | [Na+].[H-][B+3]([O-]C(=O)C)([O-]C(=O)C)[O-]C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10BO6.Na/c1-4(8)11-7(12-5(2)9)13-6(3)10;/h7H,1-3H3;/q-1;+1 | CAS Common Chemistry |
| InChI Key | InChIKey=HHYFEYBWNZJVFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium triacetoxyborohydride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | -3.6030999999999977 | RDKit |
| Molar Refractivity | 42.44700000000002 | RDKit |
