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Carbonic Acid, 4-Boronophenyl 1,1-Dimethylethyl Ester
CAS: 380430-70-6 | C11H15BO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
380430-70-6
Molecular Formula:
C11H15BO5
Molecular Mass:
238.05 g/mol
Names and Synonyms:
Carbonic Acid, 4-Boronophenyl 1,1-Dimethylethyl Ester
Carbonic acid, 4-boronophenyl 1,1-dimethylethyl ester
(4-((tert-Butoxycarbonyl)oxy)phenyl)boronicacid
(4-[[(tert-Butoxy)carbonyl]oxy]phenyl)boronic acid
(4-((tert-Butoxycarbonyl)oxy)phenyl)boronic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)Oc1ccc(B(O)O)cc1
InChI:
InChI=1S/C11H15BO5/c1-11(2,3)17-10(13)16-9-6-4-8(5-7-9)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 | 238.05 g/mol | CAS Common Chemistry |
| 238.04800000000003 g/mol | RDKit | |
| 238.10125398 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)B(O)O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15BO5/c1-11(2,3)17-10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7,14-15H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HZOYMUMPDHVQOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbonic acid, 4-boronophenyl 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.99000000000001 Ų | RDKit |
| LogP | 0.6802999999999999 | RDKit |
| Molar Refractivity | 63.12960000000003 | RDKit |
