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Molecule
2,5-Furandicarboxaldehyde
CAS: 823-82-5 · C6H4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 823-82-5
- Molecular Formula
- C6H4O3
- Molecular Mass
- 124.09 g/mol
Identifiers
CAS Registry Number
823-82-5
SMILES
O=Cc1ccc(C=O)o1
InChI Key
PXJJKVNIMAZHCB-UHFFFAOYSA-N
InChI
InChI=1S/C6H4O3/c7-3-5-1-2-6(4-8)9-5/h1-4H
Names and Synonyms
- 2,5-Furandicarboxaldehyde Synonym
- 2,5-Furandicarboxaldehyde Synonym
- Furan-2,5-dialdehyde Synonym
- 5-Formylfurfural Synonym
- 2,5-Furandicarbaldehyde Synonym
- 2,5-Diformylfuran Synonym
- NSC 618088 Synonym
- 2,5-Bis(carboxaldehyde)furan Synonym
- 2,5-Furandicarboxyaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.09 g/mol | CAS Common Chemistry |
| 124.09499999999997 g/mol | RDKit | |
| 124.095 g/mol | RDKit | |
| Canonical SMILES | O=CC=1OC(C=O)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4O3/c7-3-5-1-2-6(4-8)9-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=PXJJKVNIMAZHCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190.10-190.5 °C | CAS Common Chemistry |
| Name | 2,5-Furandicarboxaldehyde | 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 | 47.28 Ų | RDKit |
| 43.37 Ų | chempirical lib | |
| LogP | 0.9046000000000001 | RDKit |
| 0.9046 | RDKit | |
| Molar Refractivity | 29.48299999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 124.016043988 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
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MW = 124.09 g/mol. Edit any field — others recompute live.
