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Molecule
5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Benzofuran
CAS: 519054-55-8 · C14H17BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 519054-55-8
- Molecular Formula
- C14H17BO3
- Molecular Mass
- 244.10 g/mol
Identifiers
CAS Registry Number
519054-55-8
SMILES
CC1(C)OB(c2ccc3occc3c2)OC1(C)C
InChI Key
ZQCCCOMKYKVFFN-UHFFFAOYSA-N
InChI
InChI=1S/C14H17BO3/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h5-9H,1-4H3
Names and Synonyms
- 5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Benzofuran Systematic Name
- Benzofuran, 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzofuran Synonym
- 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)benzofuran Synonym
- 2-(Benzofuran-5-yl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane Synonym
- 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran Synonym
- 2-(1-Benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.10 g/mol | CAS Common Chemistry |
| 244.12707480400002 g/mol | RDKit | |
| 244.099 g/mol | RDKit | |
| 245.105 g/mol | chempirical lib | |
| Canonical SMILES | O1C=CC=2C=C(C=CC12)B3OC(C)(C)C(O3)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H17BO3/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h5-9H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQCCCOMKYKVFFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzofuran | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 31.6 Ų | RDKit |
| LogP | 2.732000000000001 | RDKit |
| 2.732 | RDKit | |
| 2.97 | chempirical lib | |
| Molar Refractivity | 71.93000000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 244.099 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 244.10 g/mol. Edit any field — others recompute live.
