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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 Mass:
124.09 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
Key Properties
Melting Point
190.10-190.5 °C
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 | 124.09 g/mol | CAS Common Chemistry |
| 124.09499999999997 g/mol | RDKit | |
| 124.016043988 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 |
| LogP | 0.9046000000000001 | RDKit |
| Molar Refractivity | 29.48299999999999 | RDKit |
