Back to Search
Molecule
Trimethylboroxin
CAS: 823-96-1 · C3H9B3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 823-96-1
- Molecular Formula
- C3H9B3O3
- Molecular Mass
- 125.54 g/mol
Identifiers
CAS Registry Number
823-96-1
SMILES
CB1OB(C)OB(C)O1
InChI Key
GBBSAMQTQCPOBF-UHFFFAOYSA-N
InChI
InChI=1S/C3H9B3O3/c1-4-7-5(2)9-6(3)8-4/h1-3H3
Names and Synonyms
- Trimethylboroxin Synonym
- Boroxin, 2,4,6-trimethyl- Synonym
- Boroxin, trimethyl- Synonym
- 2,4,6-Trimethylboroxin Synonym
- Methaneboronic anhydride Synonym
- Trimethylboroxin Synonym
- 2,4,6-Trimethylboroxine Synonym
- 2,4,6-Trimethyl-1,3,5,2,4,6-trioxatriborinane Synonym
- Trimethyl-1,3,5,2,4,6-trioxatriborinane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.54 g/mol | CAS Common Chemistry |
| 125.53799999999998 g/mol | RDKit | |
| 126.08308534800001 g/mol | RDKit | |
| 125.538 g/mol | RDKit | |
| Canonical SMILES | O1B(OB(OB1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H9B3O3/c1-4-7-5(2)9-6(3)8-4/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GBBSAMQTQCPOBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -38 °C | CAS Common Chemistry |
| Name | Trimethylboroxin | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 0.4037999999999998 | RDKit |
| 0.4038 | RDKit | |
| Molar Refractivity | 38.10900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 125.532 g/mol | chempirical lib |
| Boiling Point | 79.5-80.0 °C @ 732 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
Convert
Quick conversion
MW = 125.54 g/mol. Edit any field — others recompute live.
