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Methyl 5-Nitro-2-Furoate
CAS: 1874-23-3 | C6H5NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1874-23-3
Molecular Formula:
C6H5NO5
Molecular Mass:
171.11 g/mol
Names and Synonyms:
Methyl 5-Nitro-2-Furoate
2-Furancarboxylic acid, 5-nitro-, methyl ester
2-Furoic acid, 5-nitro-, methyl ester
Methyl 5-nitro-2-furoate
Methyl 5-nitropyromucate
Methyl 5′-nitropyromucate
5-Nitro-2-carbomethoxyfuran
Methyl 5-nitrofuran-2-carboxylate
5-Nitro-2-(methoxycarbonyl)furan
Methyl 5-nitro-2-furylcarboxylate
5-Nitro-2-furoic acid methyl ester
NSC 6457
Identifiers:
SMILES:
COC(=O)c1ccc([N+](=O)[O-])o1
InChI:
InChI=1S/C6H5NO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3
Key Properties
Melting Point
192.5-194 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.11 g/mol | CAS Common Chemistry |
| 171.10799999999998 g/mol | RDKit | |
| 171.01677226 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1OC(=CC1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UTLKCGPAJUYGOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192.5-194 °C | CAS Common Chemistry |
| Name | Methyl 5-nitro-2-furoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.58 Ų | RDKit |
| LogP | 0.9743999999999999 | RDKit |
| Molar Refractivity | 36.701900000000016 | RDKit |
