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Pinacolborane
CAS: 25015-63-8 | C6H13BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25015-63-8
Molecular Formula:
C6H13BO2
Molecular Weight:
127.97999999999999 g/mol
Names and Synonyms:
Pinacolborane
HBpin
Pinacolatoborane
Pinacolborane
4,4,5,5-Tetramethyl-1,3,2-dioxaborolane
2,3-Butanediol, 2,3-dimethyl-, cyclic ester with boronic acid
1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-
Identifiers:
SMILES:
CC1(C)OBOC1(C)C
InChI:
InChI=1S/C6H13BO2/c1-5(2)6(3,4)9-7-8-5/h7H,1-4H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 127.98 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pinacolborane None | Legacy Database |
| cas-boiling-point | 36 °C @ Press: 42 Torr None | Legacy Database |
| cas-canonical-smile | O1BOC(C)(C)C1(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H13BO2/c1-5(2)6(3,4)9-7-8-5/h7H,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UCFSYHMCKWNKAH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Pinacolborane None | Legacy Database |
| wikipedia-name | Pinacolborane None | Legacy Database |
| LogP | 0.8569 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.97999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.10086005600002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 18.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.477 | RDKit |
