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5-(4-Nitrophenyl)-2-Furancarboxylic Acid
CAS: 28123-73-1 | C11H7NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28123-73-1
Molecular Formula:
C11H7NO5
Molecular Mass:
233.18 g/mol
Names and Synonyms:
5-(4-Nitrophenyl)-2-Furancarboxylic Acid
2-Furancarboxylic acid, 5-(4-nitrophenyl)-
2-Furoic acid, 5-(p-nitrophenyl)-
5-(4-Nitrophenyl)-2-furancarboxylic acid
5-(p-Nitrophenyl)-2-furancarboxylic acid
5-(p-Nitrophenyl)-2-furoic acid
5-(4-Nitrophenyl)-2-furoic acid
Identifiers:
SMILES:
O=C(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChI:
InChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-1-3-8(4-2-7)12(15)16/h1-6H,(H,13,14)
Key Properties
Melting Point
246-247 °C @ Solvent: Ethanol, 50%
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.18 g/mol | CAS Common Chemistry |
| 233.17899999999997 g/mol | RDKit | |
| 233.032422324 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1OC(=CC1)C=2C=CC(=CC2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-1-3-8(4-2-7)12(15)16/h1-6H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=FXZTYDPWMQBTDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246-247 °C @ Solvent: Ethanol, 50% | CAS Common Chemistry |
| Name | 5-(4-Nitrophenyl)-2-furancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 93.58 Ų | RDKit |
| LogP | 2.553000000000001 | RDKit |
| Molar Refractivity | 57.75770000000001 | RDKit |
