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3-(5-Nitro-2-Furyl)Acrolein
CAS: 1874-22-2 | C7H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1874-22-2
Molecular Formula:
C7H5NO4
Molecular Mass:
167.12 g/mol
Names and Synonyms:
3-(5-Nitro-2-Furyl)Acrolein
2-Propenal, 3-(5-nitro-2-furanyl)-
3-(5-Nitro-2-furanyl)-2-propenal
2-Furanacrolein, 5-nitro-
β-(5-Nitro-2-furyl)acrolein
5-Nitro-2-furylacrolein
2-(5-Nitro-2-furyl)acrolein
3-(5-Nitro-2-furyl)acrolein
5-Nitrofuracrolein
(5-Nitrofuryl)acrolein
β-(5-Nitro-2-furanyl)acrolein
5-Nitro-2-furanacrolein
β-(5-Nitrofuryl)acrolein
3-(5-Nitro-2-furyl)propenal
Identifiers:
SMILES:
O=CC=Cc1ccc([N+](=O)[O-])o1
InChI:
InChI=1S/C7H5NO4/c9-5-1-2-6-3-4-7(12-6)8(10)11/h1-5H
Key Properties
Melting Point
117-120 °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 | 167.12 g/mol | CAS Common Chemistry |
| 167.11999999999998 g/mol | RDKit | |
| 167.02185764 g/mol | RDKit | |
| Canonical SMILES | O=CC=CC=1OC(=CC1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO4/c9-5-1-2-6-3-4-7(12-6)8(10)11/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=DXWCZMGIIFEEPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-120 °C | CAS Common Chemistry |
| Name | 3-(5-Nitro-2-furyl)acrolein | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.35 Ų | RDKit |
| LogP | 1.3999 | RDKit |
| Molar Refractivity | 40.460400000000014 | RDKit |
