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Molecule
5-Nitrofurfural
CAS: 698-63-5 · C5H3NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 698-63-5
- Molecular Formula
- C5H3NO4
- Molecular Mass
- 141.08 g/mol
Identifiers
CAS Registry Number
698-63-5
SMILES
O=Cc1ccc([N+](=O)[O-])o1
InChI Key
SXINBFXPADXIEY-UHFFFAOYSA-N
InChI
InChI=1S/C5H3NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H
Names and Synonyms
- 5-Nitrofurfural Systematic Name
- 2-Furancarboxaldehyde, 5-nitro- Synonym
- 2-Furaldehyde, 5-nitro- Synonym
- 5-Nitro-2-furancarboxaldehyde Synonym
- 5-Nitro-2-furaldehyde Synonym
- 5-Nitrofurfural Synonym
- 5-Nitrofurfuraldehyde Synonym
- 5-Nitro-2-furylcarboxaldehyde Synonym
- 2-Formyl-5-nitrofuran Synonym
- Furadoxyl Synonym
- NSC 111144 Synonym
- NSC 5574 Synonym
- 5-Nitro-2-furylaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.08 g/mol | CAS Common Chemistry |
| 141.082 g/mol | RDKit | |
| Canonical SMILES | O=CC=1OC(=CC1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H3NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SXINBFXPADXIEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35-36 °C | CAS Common Chemistry |
| Name | 5-Nitrofurfural | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.35 Ų | RDKit |
| LogP | 1.0002999999999997 | RDKit |
| 1.0003 | RDKit | |
| Molar Refractivity | 30.7499 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 141.006207576 g/mol | RDKit |
| Boiling Point | 128-132 °C @ 10 Torr | CAS Common Chemistry |
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 = 141.08 g/mol. Edit any field — others recompute live.
