Back to Search
Molecule
2,5-Thiophenedicarboxaldehyde
CAS: 932-95-6 · C6H4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 932-95-6
- Molecular Formula
- C6H4O2S
- Molecular Mass
- 140.16 g/mol
Identifiers
CAS Registry Number
932-95-6
SMILES
O=Cc1ccc(C=O)s1
InChI Key
OTMRXENQDSQACG-UHFFFAOYSA-N
InChI
InChI=1S/C6H4O2S/c7-3-5-1-2-6(4-8)9-5/h1-4H
Names and Synonyms
- 2,5-Thiophenedicarboxaldehyde Synonym
- 2,5-Thiophenedicarboxaldehyde Synonym
- 2,5-Diformylthiophene Synonym
- 2,5-Thiophenedicarbaldehyde Synonym
- 2,5-Thiophenedial Synonym
- Thiophene-2,5-dialdehyde Synonym
- 2,5-Thienodicarboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.16 g/mol | CAS Common Chemistry |
| 140.16299999999998 g/mol | RDKit | |
| 140.163 g/mol | RDKit | |
| 140.156 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1SC(C=O)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4O2S/c7-3-5-1-2-6(4-8)9-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=OTMRXENQDSQACG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-114.5 °C | CAS Common Chemistry |
| Name | 2,5-Thiophenedicarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.3731 | RDKit |
| Molar Refractivity | 35.094 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 139.993200368 g/mol | RDKit |
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
Convert
Quick conversion
MW = 140.16 g/mol. Edit any field — others recompute live.
