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3-Thienylboronic Acid
CAS: 6165-69-1 | C4H5BO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6165-69-1
Molecular Formula:
C4H5BO2S
Molecular Weight:
127.96099999999997 g/mol
Names and Synonyms:
3-Thienylboronic Acid
Boronic acid, B-3-thienyl-
3-Thiopheneboronic acid
Boronic acid, 3-thienyl-
B-3-Thienylboronic acid
3-Thienylboronic acid
3-Thiophenylboronic acid
3-Thiopheneboric acid
Thiophen-3-boronic acid
(Thiophene-3-yl)boronic acid
Thiophen-3-ylboronic acid
Identifiers:
SMILES:
OB(O)c1ccsc1
InChI:
InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H
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 | 127.96099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.0103308 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | -0.5721000000000003 | RDKit |
| molecular_mass | 127.96 g/mol | Legacy Database |
| cas-canonical-smile | OB(O)C1=CSC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H None | Legacy Database |
| cas-inchi-key | InChIKey=QNMBSXGYAQZCTN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 152-154 °C None | Legacy Database |
| cas-name | 3-Thienylboronic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.144600000000004 | RDKit |
