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Molecule
B-(2,5-Dimethyl-3-Thienyl)Boronic Acid
CAS: 162607-23-0 · C6H9BO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 162607-23-0
- Molecular Formula
- C6H9BO2S
- Molecular Mass
- 156.02 g/mol
Identifiers
CAS Registry Number
162607-23-0
SMILES
Cc1cc(B(O)O)c(C)s1
InChI Key
RFQHMNWNEOZRLK-UHFFFAOYSA-N
InChI
InChI=1S/C6H9BO2S/c1-4-3-6(7(8)9)5(2)10-4/h3,8-9H,1-2H3
Names and Synonyms
- B-(2,5-Dimethyl-3-Thienyl)Boronic Acid Synonym
- Boronic acid, B-(2,5-dimethyl-3-thienyl)- Synonym
- Boronic acid, (2,5-dimethyl-3-thienyl)- Synonym
- B-(2,5-Dimethyl-3-thienyl)boronic acid Synonym
- 2,5-Dimethyl-3-thienylboronic acid Synonym
- 2,5-Dimethylthien-3-ylboronic acid Synonym
- (2,5-Dimethylthiophen-3-yl)boronic acid Synonym
- 2,5-Dimethylthiophene-3-boronic acid Synonym
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 |
| 0.0447 | RDKit | |
| Molar Refractivity | 43.61860000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 156.006 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 156.02 g/mol. Edit any field — others recompute live.
