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3-(Trimethylsilyl)Phenylboronic Acid
CAS: 177171-16-3 | C9H15BO2Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
177171-16-3
Molecular Formula:
C9H15BO2Si
Molecular Mass:
194.12 g/mol
Names and Synonyms:
3-(Trimethylsilyl)Phenylboronic Acid
Boronic acid, B-[3-(trimethylsilyl)phenyl]-
Boronic acid, [3-(trimethylsilyl)phenyl]-
B-[3-(Trimethylsilyl)phenyl]boronic acid
3-(Trimethylsilyl)phenylboronic acid
m-(Trimethylsilyl)phenylboronic acid
Identifiers:
SMILES:
C[Si](C)(C)c1cccc(B(O)O)c1
InChI:
InChI=1S/C9H15BO2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7,11-12H,1-3H3
Key Properties
Melting Point
138-140 °C
CAS Common Chemistry
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 | 194.12 g/mol | CAS Common Chemistry |
| 194.11499999999998 g/mol | RDKit | |
| 194.09343665 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=CC(=C1)[Si](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H15BO2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7,11-12H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=REMKRZLFPLDTKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-140 °C | CAS Common Chemistry |
| Name | 3-(Trimethylsilyl)phenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.08840000000000037 | RDKit |
| Molar Refractivity | 59.247600000000034 | RDKit |
