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Molecule
Sodium Triacetoxyborohydride
CAS: 56553-60-7 · C6H10BNaO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56553-60-7
- Molecular Formula
- C6H10BNaO6
- Molecular Mass
- 211.94199999999998 g/mol
Identifiers
CAS Registry Number
56553-60-7
SMILES
CC(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]
InChI Key
HHYFEYBWNZJVFQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H10BO6.Na/c1-4(8)11-7(12-5(2)9)13-6(3)10;/h7H,1-3H3;/q-1;+1
Names and Synonyms
- Sodium Triacetoxyborohydride Synonym
- Borate(1-), tris(acetato-κO)hydro-, sodium (1:1), (T-4)- Synonym
- Borate(1-), tris(acetato-O)hydro-, sodium, (T-4)- Synonym
- Borate(1-), tris(acetato-κO)hydro-, sodium, (T-4)- Synonym
- Hydride, boron complex Synonym
- Sodium triacetoxyborohydride Synonym
- Sodium triacetoxy(hydro)borate Synonym
- Sodium triacetatohydroborate Synonym
- Sodium borohydride acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 211.94199999999998 g/mol | RDKit |
| 212.04681272 g/mol | RDKit | |
| 211.942 g/mol | RDKit | |
| 213.956 g/mol | chempirical lib | |
| 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 |
| -3.6031 | RDKit | |
| Molar Refractivity | 42.44700000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 211.94 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 211.94 g/mol. Edit any field — others recompute live.
