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3-Furancarboxaldehyde
CAS: 498-60-2 | C5H4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
498-60-2
Molecular Formula:
C5H4O2
Molecular Mass:
96.09 g/mol
Names and Synonyms:
3-Furancarboxaldehyde
3-Furancarboxaldehyde
3-Furaldehyde
3-Formylfuran
3-Furanaldehyde
3-Furfural
3-Furfuraldehyde
3-Furylcarboxaldehyde
3-Furylaldehyde
3-Furancarbaldehyde
Identifiers:
SMILES:
O=Cc1ccoc1
InChI:
InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H
Key Properties
Boiling Point
145 °C
CAS Common Chemistry
Melting Point
148-149.5 °C
CAS Common Chemistry
Density
1.49 g/cm³
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 | 96.09 g/mol | CAS Common Chemistry |
| 96.08499999999998 g/mol | RDKit | |
| 96.021129368 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.4945 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 145 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=COC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=AZVSIHIBYRHSLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-149.5 °C | CAS Common Chemistry |
| Name | 3-Furancarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 1.0920999999999998 | RDKit |
| Molar Refractivity | 24.095499999999994 | RDKit |
