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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
Names and Synonyms:
Trimethylboroxin
Boroxin, 2,4,6-trimethyl-
Boroxin, trimethyl-
2,4,6-Trimethylboroxin
Methaneboronic anhydride
Trimethylboroxin
2,4,6-Trimethylboroxine
2,4,6-Trimethyl-1,3,5,2,4,6-trioxatriborinane
Trimethyl-1,3,5,2,4,6-trioxatriborinane
Identifiers:
SMILES:
CB1OB(C)OB(C)O1
InChI:
InChI=1S/C3H9B3O3/c1-4-7-5(2)9-6(3)8-4/h1-3H3
Key Properties
Boiling Point
79.5-80.0 °C @ Press: 732 Torr
CAS Common Chemistry
Melting Point
-38 °C
CAS Common Chemistry
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 | 125.54 g/mol | CAS Common Chemistry |
| 125.53799999999998 g/mol | RDKit | |
| 126.08308534800001 g/mol | RDKit | |
| Boiling Point | 79.5-80.0 °C @ Press: 732 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 38.10900000000001 | RDKit |
