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Molecule
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
Identifiers
CAS Registry Number
92-55-7
SMILES
CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1
InChI Key
HSXKWKJCZNRMJO-UHFFFAOYSA-N
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
Names and Synonyms
- 5-Nitrofurfural Diacetate Synonym
- Methanediol, 1-(5-nitro-2-furanyl)-, 1,1-diacetate Synonym
- Methanediol, (5-nitro-2-furanyl)-, diacetate (ester) Synonym
- 2-Furanmethanediol, 5-nitro-, diacetate Synonym
- 2-(Diacetoxymethyl)-5-nitrofuran Synonym
- 5-Nitrofurfurylidene diacetate Synonym
- 5-Nitro-2-furanmethanediol diacetate Synonym
- 5-Nitrofurfural diacetate Synonym
- 5-Nitrofuraldehyde diacetate Synonym
- 5-Nitro-2-furfurylidene diacetate Synonym
- NSC 5411 Synonym
- (Acetyloxy)(5-nitrofuran-2-yl)methyl acetate Synonym
- (Acetyloxy)(5-nitro-2-furyl)methyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | 5-Nitrofurfural diacetate | CAS Common Chemistry |
| Molecular Mass | 243.17 g/mol | CAS Common Chemistry |
| 243.171 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 |
| 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 |
| 108.88 Ų | RDKit | |
| 100.13 Ų | chempirical lib | |
| LogP | 1.3126 | RDKit |
| Molar Refractivity | 51.63540000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 243.03790162800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 243.17 g/mol. Edit any field — others recompute live.
