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Molecule
3-Thienylboronic Acid
CAS: 6165-69-1 · C4H5BO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6165-69-1
- Molecular Formula
- C4H5BO2S
- Molecular Mass
- 127.96099999999997 g/mol
Identifiers
CAS Registry Number
6165-69-1
SMILES
OB(O)c1ccsc1
InChI Key
QNMBSXGYAQZCTN-UHFFFAOYSA-N
InChI
InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H
Names and Synonyms
- 3-Thienylboronic Acid Synonym
- Boronic acid, B-3-thienyl- Synonym
- 3-Thiopheneboronic acid Synonym
- Boronic acid, 3-thienyl- Synonym
- B-3-Thienylboronic acid Synonym
- 3-Thienylboronic acid Synonym
- 3-Thiophenylboronic acid Synonym
- 3-Thiopheneboric acid Synonym
- Thiophen-3-boronic acid Synonym
- (Thiophene-3-yl)boronic acid Synonym
- Thiophen-3-ylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | OB(O)C1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H | CAS Common Chemistry |
| InChI Key | InChIKey=QNMBSXGYAQZCTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-154 °C | CAS Common Chemistry |
| Name | 3-Thienylboronic acid | CAS Common Chemistry |
| Molecular Mass | 127.96099999999997 g/mol | RDKit |
| 128.0103308 g/mol | RDKit | |
| 127.961 g/mol | RDKit | |
| Heavy Atom Count | 8 | 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 | -0.5721000000000003 | RDKit |
| -0.5721 | RDKit | |
| Molar Refractivity | 34.144600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 127.96 g/mol | CAS Common Chemistry |
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 = 127.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5BO2S.
