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B-(2,5-Dimethyl-3-Thienyl)Boronic Acid
CAS: 162607-23-0 | C6H9BO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
162607-23-0
Molecular Formula:
C6H9BO2S
Molecular Mass:
156.02 g/mol
Names and Synonyms:
B-(2,5-Dimethyl-3-Thienyl)Boronic Acid
Boronic acid, B-(2,5-dimethyl-3-thienyl)-
Boronic acid, (2,5-dimethyl-3-thienyl)-
B-(2,5-Dimethyl-3-thienyl)boronic acid
2,5-Dimethyl-3-thienylboronic acid
2,5-Dimethylthien-3-ylboronic acid
(2,5-Dimethylthiophen-3-yl)boronic acid
2,5-Dimethylthiophene-3-boronic acid
Identifiers:
SMILES:
Cc1cc(B(O)O)c(C)s1
InChI:
InChI=1S/C6H9BO2S/c1-4-3-6(7(8)9)5(2)10-4/h3,8-9H,1-2H3
Key Properties
Melting Point
180-183 °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 | 156.02 g/mol | CAS Common Chemistry |
| 156.015 g/mol | RDKit | |
| 156.041630928 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=1C=C(SC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9BO2S/c1-4-3-6(7(8)9)5(2)10-4/h3,8-9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RFQHMNWNEOZRLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-183 °C | CAS Common Chemistry |
| Name | B-(2,5-Dimethyl-3-thienyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.04474 | RDKit |
| Molar Refractivity | 43.61860000000002 | RDKit |
