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Molecule
Isopropoxy 4,4,5,5-Tetramethyl-1,3,2-Dioxaborolane
CAS: 61676-62-8 · C9H19BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61676-62-8
- Molecular Formula
- C9H19BO3
- Molecular Mass
- 186.06 g/mol
Identifiers
CAS Registry Number
61676-62-8
SMILES
CC(C)OB1OC(C)(C)C(C)(C)O1
InChI Key
MRWWWZLJWNIEEJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H19BO3/c1-7(2)11-10-12-8(3,4)9(5,6)13-10/h7H,1-6H3
Names and Synonyms
- Isopropoxy 4,4,5,5-Tetramethyl-1,3,2-Dioxaborolane Synonym
- 1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-(1-methylethoxy)- Synonym
- Boric acid, cyclic tetramethylethylene isopropyl ester Synonym
- 4,4,5,5-Tetramethyl-2-(1-methylethoxy)-1,3,2-dioxaborolane Synonym
- 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- Isopropyl pinacol borate Synonym
- Isopropoxy 4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxoborolane Synonym
- 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaboralane Synonym
- 4,4,5,5-Tetramethyl-2-[(propan-2-yl)oxy]-1,3,2-dioxaborolane Synonym
- Isopropoxyboronic acid pinacol ester Synonym
- 4,4,5,5-Tetramethyl-2-isopropoxy-1,3,2-dioxaborolane Synonym
- PinBop Synonym
- 2-Isopropoxy-4,4′,5,5′-tetramethyl[1-3]dioxaborolane Synonym
- 2-Isopropoxy-4,4,5,6-tetramethyl-1,3,2-dioxaboralane Synonym
- Isopropylpinacolylborate Synonym
- 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.06 g/mol | CAS Common Chemistry |
| 186.05999999999997 g/mol | RDKit | |
| 186.14272486800002 g/mol | RDKit | |
| Boiling Point | 180-185 °C | CAS Common Chemistry |
| Canonical SMILES | O(B1OC(C)(C)C(O1)(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H19BO3/c1-7(2)11-10-12-8(3,4)9(5,6)13-10/h7H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MRWWWZLJWNIEEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isopropoxy 4,4,5,5-tetramethyl-1,3,2-dioxaborolane | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.0003 | RDKit |
| Molar Refractivity | 52.30300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 186.058 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 186.06 g/mol. Edit any field — others recompute live.
