Back to Search
Molecule
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 Mass
- 127.98 g/mol
Identifiers
CAS Registry Number
25015-63-8
SMILES
CC1(C)OBOC1(C)C
InChI Key
UCFSYHMCKWNKAH-UHFFFAOYSA-N
InChI
InChI=1S/C6H13BO2/c1-5(2)6(3,4)9-7-8-5/h7H,1-4H3
Names and Synonyms
- Pinacolborane Common Name
- 1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl- Synonym
- 2,3-Butanediol, 2,3-dimethyl-, cyclic ester with boronic acid Synonym
- 4,4,5,5-Tetramethyl-1,3,2-dioxaborolane Synonym
- Pinacolborane Synonym
- Pinacolatoborane Synonym
- HBpin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.98 g/mol | CAS Common Chemistry |
| 127.97999999999999 g/mol | RDKit | |
| 128.10086005600002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pinacolborane | CAS Common Chemistry |
| Canonical SMILES | O1BOC(C)(C)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13BO2/c1-5(2)6(3,4)9-7-8-5/h7H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UCFSYHMCKWNKAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pinacolborane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 0.8569 | RDKit |
| Molar Refractivity | 37.477 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 127.978 g/mol | chempirical lib |
| Boiling Point | 36 °C @ 42 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 = 127.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13BO2.
