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4-(Methylthio)Phenylboronic Acid
CAS: 98546-51-1 | C7H9BO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98546-51-1
Molecular Formula:
C7H9BO2S
Molecular Mass:
168.03 g/mol
Names and Synonyms:
4-(Methylthio)Phenylboronic Acid
Boronic acid, B-[4-(methylthio)phenyl]-
Benzeneboronic acid, p-(methylthio)-
Boronic acid, [4-(methylthio)phenyl]-
B-[4-(Methylthio)phenyl]boronic acid
p-(Methylthio)phenylboronic acid
4-(Methylthio)phenylboronic acid
4-(Methylthio)benzeneboronic acid
4-(Methylsulfanyl)phenylboronic acid
4-(Methylsulfanyl)benzeneboronic acid
p-Methylthiobenzylboronic acid
Identifiers:
SMILES:
CSc1ccc(B(O)O)cc1
InChI:
InChI=1S/C7H9BO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
Key Properties
Melting Point
209-209.5 °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 | 168.03 g/mol | CAS Common Chemistry |
| 168.02599999999998 g/mol | RDKit | |
| 168.041630928 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=C(SC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9BO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IVUHTLFKBDDICS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209-209.5 °C | CAS Common Chemistry |
| Name | 4-(Methylthio)phenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.08830000000000005 | RDKit |
| Molar Refractivity | 48.04860000000002 | RDKit |
