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Molecule
5-(4-Nitrophenyl)-2-Furancarboxaldehyde
CAS: 7147-77-5 · C11H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7147-77-5
- Molecular Formula
- C11H7NO4
- Molecular Mass
- 217.18 g/mol
Identifiers
CAS Registry Number
7147-77-5
SMILES
O=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChI Key
RTSOJVJDKNKNFU-UHFFFAOYSA-N
InChI
InChI=1S/C11H7NO4/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H
Names and Synonyms
- 5-(4-Nitrophenyl)-2-Furancarboxaldehyde Synonym
- 2-Furancarboxaldehyde, 5-(4-nitrophenyl)- Synonym
- 2-Furaldehyde, 5-(p-nitrophenyl)- Synonym
- 5-(4-Nitrophenyl)-2-furancarboxaldehyde Synonym
- 5-(p-Nitrophenyl)-2-furaldehyde Synonym
- 5-(4-Nitrophenyl)-2-furaldehyde Synonym
- 5-(4-Nitrophenyl)furfural Synonym
- 5-(4-Nitrophenyl)furfuraldehyde Synonym
- 5-(p-Nitrophenyl)-2-furancarboxaldehyde Synonym
- 5-(p-Nitrophenyl)furfural Synonym
- NSC 31431 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.18 g/mol | CAS Common Chemistry |
| 217.17999999999998 g/mol | RDKit | |
| Canonical SMILES | O=CC=1OC(=CC1)C=2C=CC(=CC2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H7NO4/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=RTSOJVJDKNKNFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-208 °C | CAS Common Chemistry |
| Name | 5-(4-Nitrophenyl)-2-furancarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.35 Ų | RDKit |
| LogP | 2.667300000000001 | RDKit |
| 2.6673 | RDKit | |
| Molar Refractivity | 56.18590000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 217.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H7NO4.
