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5-Nitrofurfural
CAS: 698-63-5 | C5H3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
698-63-5
Molecular Formula:
C5H3NO4
Molecular Weight:
141.082 g/mol
Names and Synonyms:
5-Nitrofurfural
5-Nitro-2-furylaldehyde
NSC 5574
NSC 111144
Furadoxyl
2-Formyl-5-nitrofuran
5-Nitro-2-furylcarboxaldehyde
5-Nitrofurfuraldehyde
5-Nitrofurfural
5-Nitro-2-furaldehyde
5-Nitro-2-furancarboxaldehyde
2-Furaldehyde, 5-nitro-
2-Furancarboxaldehyde, 5-nitro-
Identifiers:
SMILES:
O=Cc1ccc([N+](=O)[O-])o1
InChI:
InChI=1S/C5H3NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H
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 | 141.08 g/mol | Legacy Database |
| cas-boiling-point | 128-132 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=1OC(=CC1)N(=O)=O None | Legacy Database |
| cas-inchi | InChI=1S/C5H3NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=SXINBFXPADXIEY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 35-36 °C None | Legacy Database |
| cas-name | 5-Nitrofurfural None | Legacy Database |
| LogP | 1.0002999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.082 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.006207576 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 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 | 73.35 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.7499 | RDKit |
