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Molecule
2-Cyclopropyl-4,4,5,5-Tetramethyl-1,3,2-Dioxaborolane
CAS: 126689-01-8 · C9H17BO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 126689-01-8
- Molecular Formula
- C9H17BO2
- Molecular Mass
- 168.05 g/mol
Identifiers
CAS Registry Number
126689-01-8
SMILES
CC1(C)OB(C2CC2)OC1(C)C
InChI Key
XGBMQBPLWXTEPM-UHFFFAOYSA-N
InChI
InChI=1S/C9H17BO2/c1-8(2)9(3,4)12-10(11-8)7-5-6-7/h7H,5-6H2,1-4H3
Names and Synonyms
- 2-Cyclopropyl-4,4,5,5-Tetramethyl-1,3,2-Dioxaborolane Systematic Name
- 1,3,2-Dioxaborolane, 2-cyclopropyl-4,4,5,5-tetramethyl- Synonym
- 2-Cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- Cyclopropylboronic acid pinacol ester Synonym
- 2-Cyclopropylboronic acid pinacol ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.05 g/mol | CAS Common Chemistry |
| 168.045 g/mol | RDKit | |
| 168.132160184 g/mol | RDKit | |
| Canonical SMILES | O1B(OC(C)(C)C1(C)C)C2CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17BO2/c1-8(2)9(3,4)12-10(11-8)7-5-6-7/h7H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XGBMQBPLWXTEPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.2426000000000004 | RDKit |
| 2.2426 | RDKit | |
| Molar Refractivity | 49.06600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 168.043 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 168.05 g/mol. Edit any field — others recompute live.
