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5-Formyl-2-Thiopheneboronic Acid
CAS: 4347-33-5 | C5H5BO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4347-33-5
Molecular Formula:
C5H5BO3S
Molecular Mass:
155.97 g/mol
Names and Synonyms:
5-Formyl-2-Thiopheneboronic Acid
Boronic acid, B-(5-formyl-2-thienyl)-
2-Thiopheneboronic acid, 5-formyl-
Boronic acid, (5-formyl-2-thienyl)-
B-(5-Formyl-2-thienyl)boronic acid
5-Formyl-2-thiopheneboronic acid
(5-Formyl-2-thienyl)boronic acid
[5-(Formyl)thiophen-2-yl]boronic acid
Identifiers:
SMILES:
O=Cc1ccc(B(O)O)s1
InChI:
InChI=1S/C5H5BO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3,8-9H
Key Properties
Melting Point
>200 °C (decomp)
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 | 155.97 g/mol | CAS Common Chemistry |
| 155.97099999999998 g/mol | RDKit | |
| 156.00524542000002 g/mol | RDKit | |
| Canonical SMILES | O=CC=1SC(=CC1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3,8-9H | CAS Common Chemistry |
| InChI Key | InChIKey=DEQOVKFWRPOPQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >200 °C (decomp) | CAS Common Chemistry |
| Name | 5-Formyl-2-thiopheneboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.7596 | RDKit |
| Molar Refractivity | 39.53210000000001 | RDKit |
