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5-Methyl-2-Thiopheneboronic Acid
CAS: 162607-20-7 | C5H7BO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
162607-20-7
Molecular Formula:
C5H7BO2S
Molecular Weight:
141.988 g/mol
Names and Synonyms:
5-Methyl-2-Thiopheneboronic Acid
Boronic acid, B-(5-methyl-2-thienyl)-
Boronic acid, (5-methyl-2-thienyl)-
B-(5-Methyl-2-thienyl)boronic acid
(5-Methylthiophen-2-yl)dihydroxyborane
(5-Methyl-2-thienyl)boronic acid
2-Methylthienyl-5-boronic acid
2-Methylthiophene-5-boronic acid
5-Methyl-2-thiopheneboronic acid
(5-Methylthien-2-yl)boronic acid
(5-Methylthiophen-2-yl)boronic acid
Identifiers:
SMILES:
Cc1ccc(B(O)O)s1
InChI:
InChI=1S/C5H7BO2S/c1-4-2-3-5(9-4)6(7)8/h2-3,7-8H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.988 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.025980864 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.26368 | RDKit |
| molecular_mass | 141.99 g/mol | Legacy Database |
| cas-canonical-smile | OB(O)C=1SC(=CC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7BO2S/c1-4-2-3-5(9-4)6(7)8/h2-3,7-8H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NRIYPIBRPGAWDD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Methyl-2-thiopheneboronic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.881600000000006 | RDKit |
