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1-(1,1-Dimethylethyl) 3-Boronobenzoate
CAS: 220210-56-0 | C11H15BO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
220210-56-0
Molecular Formula:
C11H15BO4
Molecular Mass:
222.05 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) 3-Boronobenzoate
Benzoic acid, 3-borono-, 1-(1,1-dimethylethyl) ester
1-(1,1-Dimethylethyl) 3-boronobenzoate
3-tert-Butoxycarbonylphenylboronic acid
(3-[[(1,1-Dimethylethyl)oxy]carbonyl]phenyl)boronic acid
3-(tert-Butoxycarbonyl)benzeneboronic acid
(3-(tert-Butoxycarbonyl)phenyl)boronic acid
[3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)c1cccc(B(O)O)c1
InChI:
InChI=1S/C11H15BO4/c1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h4-7,14-15H,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.05 g/mol | CAS Common Chemistry |
| 222.049 g/mol | RDKit | |
| 222.10633936 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)C=1C=CC=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H15BO4/c1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h4-7,14-15H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HVJDVHCPCSZDSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 3-boronobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 0.3217 | RDKit |
| Molar Refractivity | 61.43610000000004 | RDKit |
