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5-Nitrofurfural Diacetate
CAS: 92-55-7 | C9H9NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92-55-7
Molecular Formula:
C9H9NO7
Molecular Mass:
243.17 g/mol
Names and Synonyms:
5-Nitrofurfural Diacetate
Methanediol, 1-(5-nitro-2-furanyl)-, 1,1-diacetate
Methanediol, (5-nitro-2-furanyl)-, diacetate (ester)
2-Furanmethanediol, 5-nitro-, diacetate
2-(Diacetoxymethyl)-5-nitrofuran
5-Nitrofurfurylidene diacetate
5-Nitro-2-furanmethanediol diacetate
5-Nitrofurfural diacetate
5-Nitrofuraldehyde diacetate
5-Nitro-2-furfurylidene diacetate
NSC 5411
(Acetyloxy)(5-nitrofuran-2-yl)methyl acetate
(Acetyloxy)(5-nitro-2-furyl)methyl acetate
Identifiers:
SMILES:
CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1
InChI:
InChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3
Key Properties
Melting Point
91 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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 | 243.17 g/mol | CAS Common Chemistry |
| 243.171 g/mol | RDKit | |
| 243.03790162800001 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(OC(=O)C)C=1OC(=CC1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HSXKWKJCZNRMJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | 5-Nitrofurfural diacetate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 108.88000000000001 Ų | RDKit |
| LogP | 1.3126 | RDKit |
| Molar Refractivity | 51.63540000000001 | RDKit |
