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Molecule
4-Tert-Butylphenylboronic Acid
CAS: 123324-71-0 · C10H15BO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123324-71-0
- Molecular Formula
- C10H15BO2
- Molecular Mass
- 178.04 g/mol
Identifiers
CAS Registry Number
123324-71-0
SMILES
CC(C)(C)c1ccc(B(O)O)cc1
InChI Key
MNJYZNVROSZZQC-UHFFFAOYSA-N
InChI
InChI=1S/C10H15BO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7,12-13H,1-3H3
Names and Synonyms
- 4-Tert-Butylphenylboronic Acid Systematic Name
- Boronic acid, B-[4-(1,1-dimethylethyl)phenyl]- Synonym
- Boronic acid, [4-(1,1-dimethylethyl)phenyl]- Synonym
- B-[4-(1,1-Dimethylethyl)phenyl]boronic acid Synonym
- 4-tert-Butylphenylboronic acid Synonym
- (p-tert-Butylphenyl)boronic acid Synonym
- 4-tert-Butylbenzeneboronic acid Synonym
- p-tert-Butylbenzeneboronic acid Synonym
- 4-t-Butylbenzeneboronic acid Synonym
- [4-(1,1-Dimethylethyl)phenyl]boronic acid Synonym
- 4-t-Butylphenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.04 g/mol | CAS Common Chemistry |
| 178.11651012 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15BO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7,12-13H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MNJYZNVROSZZQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-tert-Butylphenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.6638999999999999 | RDKit |
| 0.6639 | RDKit | |
| Molar Refractivity | 54.96760000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 178.038 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 178.04 g/mol. Edit any field — others recompute live.
