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Molecule
Carbonic Acid, 4-Boronophenyl 1,1-Dimethylethyl Ester
CAS: 380430-70-6 · C11H15BO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 380430-70-6
- Molecular Formula
- C11H15BO5
- Molecular Mass
- 238.05 g/mol
Identifiers
CAS Registry Number
380430-70-6
SMILES
CC(C)(C)OC(=O)Oc1ccc(B(O)O)cc1
InChI Key
HZOYMUMPDHVQOH-UHFFFAOYSA-N
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
Names and Synonyms
- Carbonic Acid, 4-Boronophenyl 1,1-Dimethylethyl Ester Synonym
- Carbonic acid, 4-boronophenyl 1,1-dimethylethyl ester Synonym
- (4-((tert-Butoxycarbonyl)oxy)phenyl)boronicacid Synonym
- (4-[[(tert-Butoxy)carbonyl]oxy]phenyl)boronic acid Synonym
- (4-((tert-Butoxycarbonyl)oxy)phenyl)boronic acid Synonym
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 | |
| 238.048 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 |
| 75.99 Ų | RDKit | |
| LogP | 0.6802999999999999 | RDKit |
| 0.6803 | RDKit | |
| Molar Refractivity | 63.12960000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 238.046 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 238.05 g/mol. Edit any field — others recompute live.
