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Molecule
1-(1,1-Dimethylethyl) 3-Boronobenzoate
CAS: 220210-56-0 · C11H15BO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 220210-56-0
- Molecular Formula
- C11H15BO4
- Molecular Mass
- 222.05 g/mol
Identifiers
CAS Registry Number
220210-56-0
SMILES
CC(C)(C)OC(=O)c1cccc(B(O)O)c1
InChI Key
HVJDVHCPCSZDSR-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(1,1-Dimethylethyl) 3-Boronobenzoate Systematic Name
- Benzoic acid, 3-borono-, 1-(1,1-dimethylethyl) ester Synonym
- 1-(1,1-Dimethylethyl) 3-boronobenzoate Synonym
- 3-tert-Butoxycarbonylphenylboronic acid Synonym
- (3-[[(1,1-Dimethylethyl)oxy]carbonyl]phenyl)boronic acid Synonym
- 3-(tert-Butoxycarbonyl)benzeneboronic acid Synonym
- (3-(tert-Butoxycarbonyl)phenyl)boronic acid Synonym
- [3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid Synonym
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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 222.047 g/mol | chempirical lib |
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.
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MW = 222.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15BO4.
