Back to Search
2,5-Furandicarboxaldehyde
CAS: 823-82-5 | C6H4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
823-82-5
Molecular Formula:
C6H4O3
Molecular Weight:
124.09499999999997 g/mol
Names and Synonyms:
2,5-Furandicarboxaldehyde
2,5-Furandicarboxaldehyde
Furan-2,5-dialdehyde
5-Formylfurfural
2,5-Furandicarbaldehyde
2,5-Diformylfuran
NSC 618088
2,5-Bis(carboxaldehyde)furan
2,5-Furandicarboxyaldehyde
Identifiers:
SMILES:
O=Cc1ccc(C=O)o1
InChI:
InChI=1S/C6H4O3/c7-3-5-1-2-6(4-8)9-5/h1-4H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 124.09 g/mol | Legacy Database |
| cas-canonical-smile | O=CC=1OC(C=O)=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H4O3/c7-3-5-1-2-6(4-8)9-5/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=PXJJKVNIMAZHCB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 190.10-190.5 °C None | Legacy Database |
| cas-name | 2,5-Furandicarboxaldehyde None | Legacy Database |
| LogP | 0.9046000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.09499999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.016043988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 47.28 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.48299999999999 | RDKit |
