Back to Search
Molecule
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
Identifiers
CAS Registry Number
28123-73-1
SMILES
O=C(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChI Key
FXZTYDPWMQBTDH-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-(4-Nitrophenyl)-2-Furancarboxylic Acid Systematic Name
- 2-Furancarboxylic acid, 5-(4-nitrophenyl)- Synonym
- 2-Furoic acid, 5-(p-nitrophenyl)- Synonym
- 5-(4-Nitrophenyl)-2-furancarboxylic acid Synonym
- 5-(p-Nitrophenyl)-2-furancarboxylic acid Synonym
- 5-(p-Nitrophenyl)-2-furoic acid Synonym
- 5-(4-Nitrophenyl)-2-furoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.18 g/mol | CAS Common Chemistry |
| 233.17899999999997 g/mol | RDKit | |
| 233.179 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 |
| 84.83 Ų | chempirical lib | |
| LogP | 2.553000000000001 | RDKit |
| 2.553 | RDKit | |
| Molar Refractivity | 57.75770000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.032422324 g/mol | RDKit |
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
Convert
Quick conversion
MW = 233.18 g/mol. Edit any field — others recompute live.
