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Molecule
Trimethoxyboroxine
CAS: 102-24-9 · C3H9B3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 102-24-9
- Molecular Formula
- C3H9B3O6
- Molecular Mass
- 173.53 g/mol
Identifiers
CAS Registry Number
102-24-9
SMILES
COB1OB(OC)OB(OC)O1
InChI Key
ZFMOJHVRFMOIGF-UHFFFAOYSA-N
InChI
InChI=1S/C3H9B3O6/c1-7-4-10-5(8-2)12-6(9-3)11-4/h1-3H3
Names and Synonyms
- Trimethoxyboroxine Synonym
- Boroxin, 2,4,6-trimethoxy- Synonym
- Boroxin, trimethoxy- Synonym
- 2,4,6-Trimethoxyboroxin Synonym
- Trimethoxyboroxin Synonym
- Trimethoxyboroxine Synonym
- Boric acid (H3B3O6), trimethyl ester Synonym
- TMBX Synonym
- NSC 56370 Synonym
- 2,4,6-Trimethoxy-1,3,5,2,4,6-trioxatriborinane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.53 g/mol | CAS Common Chemistry |
| 173.53499999999997 g/mol | RDKit | |
| 174.067829208 g/mol | RDKit | |
| 173.535 g/mol | RDKit | |
| Boiling Point | 130 °C | CAS Common Chemistry |
| Canonical SMILES | O1B(OB(OB1OC)OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C3H9B3O6/c1-7-4-10-5(8-2)12-6(9-3)11-4/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFMOJHVRFMOIGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10 °C | CAS Common Chemistry |
| Name | Trimethoxyboroxine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | -1.0563000000000002 | RDKit |
| -1.0563 | RDKit | |
| Molar Refractivity | 41.54400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 173.529 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 173.53 g/mol. Edit any field — others recompute live.
