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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
Names and Synonyms:
Trimethoxyboroxine
Boroxin, 2,4,6-trimethoxy-
Boroxin, trimethoxy-
2,4,6-Trimethoxyboroxin
Trimethoxyboroxin
Trimethoxyboroxine
Boric acid (H3B3O6), trimethyl ester
TMBX
NSC 56370
2,4,6-Trimethoxy-1,3,5,2,4,6-trioxatriborinane
Identifiers:
SMILES:
COB1OB(OC)OB(OC)O1
InChI:
InChI=1S/C3H9B3O6/c1-7-4-10-5(8-2)12-6(9-3)11-4/h1-3H3
Key Properties
Boiling Point
130 °C
CAS Common Chemistry
Melting Point
10 °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 | 173.53 g/mol | CAS Common Chemistry |
| 173.53499999999997 g/mol | RDKit | |
| 174.067829208 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 |
| LogP | -1.0563000000000002 | RDKit |
| Molar Refractivity | 41.54400000000002 | RDKit |
