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Molecule
1,1-Dimethylethyl 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Benzoate
CAS: 850568-72-8 · C17H25BO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 850568-72-8
- Molecular Formula
- C17H25BO4
- Molecular Mass
- 304.20 g/mol
Identifiers
CAS Registry Number
850568-72-8
SMILES
CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChI Key
GNXLDEFJAZGNCJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H25BO4/c1-15(2,3)20-14(19)12-8-10-13(11-9-12)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3
Names and Synonyms
- 1,1-Dimethylethyl 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Benzoate Systematic Name
- Benzoic acid, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate Synonym
- tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate Synonym
- 4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.20 g/mol | CAS Common Chemistry |
| 304.195 g/mol | RDKit | |
| 304.193 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)C1=CC=C(C=C1)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H25BO4/c1-15(2,3)20-14(19)12-8-10-13(11-9-12)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GNXLDEFJAZGNCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 2.9411000000000014 | RDKit |
| 2.9411 | RDKit | |
| Molar Refractivity | 87.32650000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 304.18458968000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 304.20 g/mol. Edit any field — others recompute live.
