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Molecule
B-Cyclohexylboronic Acid
CAS: 4441-56-9 · C6H13BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4441-56-9
- Molecular Formula
- C6H13BO2
- Molecular Mass
- 127.98 g/mol
Identifiers
CAS Registry Number
4441-56-9
SMILES
OB(O)C1CCCCC1
InChI Key
XDRVAZAFNWDVOE-UHFFFAOYSA-N
InChI
InChI=1S/C6H13BO2/c8-7(9)6-4-2-1-3-5-6/h6,8-9H,1-5H2
Names and Synonyms
- B-Cyclohexylboronic Acid Common Name
- Boronic acid, B-cyclohexyl- Synonym
- Cyclohexaneboronic acid Synonym
- Boronic acid, cyclohexyl- Synonym
- B-Cyclohexylboronic acid Synonym
- Cyclohexylboronic acid Synonym
- Cyclohexylboric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.98 g/mol | CAS Common Chemistry |
| 127.98000000000002 g/mol | RDKit | |
| 128.100860056 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13BO2/c8-7(9)6-4-2-1-3-5-6/h6,8-9H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XDRVAZAFNWDVOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | B-Cyclohexylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.7935 | RDKit |
| Molar Refractivity | 37.0266 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 127.978 g/mol | chempirical lib |
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
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MW = 127.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13BO2.
