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Molecule
Phenol, 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-, 1-Acetate
CAS: 480424-70-2 · C14H19BO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 480424-70-2
- Molecular Formula
- C14H19BO4
- Molecular Mass
- 262.114 g/mol
Identifiers
CAS Registry Number
480424-70-2
SMILES
CC(=O)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChI Key
KHBAJCWEQNVCSN-UHFFFAOYSA-N
InChI
InChI=1S/C14H19BO4/c1-10(16)17-12-8-6-11(7-9-12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3
Names and Synonyms
- Phenol, 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-, 1-Acetate Synonym
- Phenol, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1-acetate Synonym
- Phenol, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, acetate Synonym
- 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate Synonym
- 4-(4,4,5,5-Tetramethyl-1,3-dioxaboran-2-yl)phenyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C(OC1=CC=C(C=C1)B2OC(C)(C)C(O2)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19BO4/c1-10(16)17-12-8-6-11(7-9-12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KHBAJCWEQNVCSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1-acetate | CAS Common Chemistry |
| Molecular Mass | 262.114 g/mol | RDKit |
| 262.137639488 g/mol | RDKit | |
| 262.112 g/mol | chempirical lib | |
| Heavy Atom Count | 19 | 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 | 1.9110999999999998 | RDKit |
| 1.9111 | RDKit | |
| Molar Refractivity | 73.46700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 262.11 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 262.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H19BO4.
