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Molecule
5-Methyl-2-Thiopheneboronic Acid
CAS: 162607-20-7 · C5H7BO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 162607-20-7
- Molecular Formula
- C5H7BO2S
- Molecular Mass
- 141.99 g/mol
Identifiers
CAS Registry Number
162607-20-7
SMILES
Cc1ccc(B(O)O)s1
InChI Key
NRIYPIBRPGAWDD-UHFFFAOYSA-N
InChI
InChI=1S/C5H7BO2S/c1-4-2-3-5(9-4)6(7)8/h2-3,7-8H,1H3
Names and Synonyms
- 5-Methyl-2-Thiopheneboronic Acid Synonym
- Boronic acid, B-(5-methyl-2-thienyl)- Synonym
- Boronic acid, (5-methyl-2-thienyl)- Synonym
- B-(5-Methyl-2-thienyl)boronic acid Synonym
- (5-Methylthiophen-2-yl)dihydroxyborane Synonym
- (5-Methyl-2-thienyl)boronic acid Synonym
- 2-Methylthienyl-5-boronic acid Synonym
- 2-Methylthiophene-5-boronic acid Synonym
- 5-Methyl-2-thiopheneboronic acid Synonym
- (5-Methylthien-2-yl)boronic acid Synonym
- (5-Methylthiophen-2-yl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.99 g/mol | CAS Common Chemistry |
| 141.988 g/mol | RDKit | |
| 142.025980864 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=1SC(=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7BO2S/c1-4-2-3-5(9-4)6(7)8/h2-3,7-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NRIYPIBRPGAWDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methyl-2-thiopheneboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | -0.26368 | RDKit |
| -0.2637 | RDKit | |
| Molar Refractivity | 38.881600000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 141.979 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 141.99 g/mol. Edit any field — others recompute live.
