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Molecule
4-(Methylthio)Phenylboronic Acid
CAS: 98546-51-1 · C7H9BO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98546-51-1
- Molecular Formula
- C7H9BO2S
- Molecular Mass
- 168.03 g/mol
Identifiers
CAS Registry Number
98546-51-1
SMILES
CSc1ccc(B(O)O)cc1
InChI Key
IVUHTLFKBDDICS-UHFFFAOYSA-N
InChI
InChI=1S/C7H9BO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
Names and Synonyms
- 4-(Methylthio)Phenylboronic Acid Systematic Name
- Boronic acid, B-[4-(methylthio)phenyl]- Synonym
- Benzeneboronic acid, p-(methylthio)- Synonym
- Boronic acid, [4-(methylthio)phenyl]- Synonym
- B-[4-(Methylthio)phenyl]boronic acid Synonym
- p-(Methylthio)phenylboronic acid Synonym
- 4-(Methylthio)phenylboronic acid Synonym
- 4-(Methylthio)benzeneboronic acid Synonym
- 4-(Methylsulfanyl)phenylboronic acid Synonym
- 4-(Methylsulfanyl)benzeneboronic acid Synonym
- p-Methylthiobenzylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.03 g/mol | CAS Common Chemistry |
| 168.041630928 g/mol | RDKit | |
| 168.026 g/mol | RDKit | |
| 169.91 g/mol | chempirical lib | |
| 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 |
| 0.0883 | RDKit | |
| Molar Refractivity | 48.04860000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 168.02599999999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| 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 = 168.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9BO2S.
