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Molecule
3-Formyl-2-Thiopheneboronic Acid
CAS: 17303-83-2 · C5H5BO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17303-83-2
- Molecular Formula
- C5H5BO3S
- Molecular Mass
- 155.971 g/mol
Identifiers
CAS Registry Number
17303-83-2
SMILES
O=Cc1ccsc1B(O)O
InChI Key
HYXMHAHVUFTVFZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H5BO3S/c7-3-4-1-2-10-5(4)6(8)9/h1-3,8-9H
Names and Synonyms
- 3-Formyl-2-Thiopheneboronic Acid Synonym
- Boronic acid, B-(3-formyl-2-thienyl)- Synonym
- 2-Thiopheneboronic acid, 3-formyl- Synonym
- Boronic acid, (3-formyl-2-thienyl)- Synonym
- B-(3-Formyl-2-thienyl)boronic acid Synonym
- 3-Formyl-2-thiopheneboronic acid Synonym
- 3-Formyl-2-thienylboronic acid Synonym
- (3-Formylthiophen-2-yl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=CC=1C=CSC1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BO3S/c7-3-4-1-2-10-5(4)6(8)9/h1-3,8-9H | CAS Common Chemistry |
| InChI Key | InChIKey=HYXMHAHVUFTVFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Formyl-2-thiopheneboronic acid | CAS Common Chemistry |
| Molecular Mass | 155.971 g/mol | RDKit |
| 156.00524542 g/mol | RDKit | |
| 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 | -0.7595999999999999 | RDKit |
| -0.7596 | RDKit | |
| Molar Refractivity | 39.53210000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.97 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 = 155.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5BO3S.
