Back to Search
3-(5-Nitro-2-Furyl)Acrylic Acid
CAS: 6281-23-8 | C7H5NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6281-23-8
Molecular Formula:
C7H5NO5
Molecular Mass:
183.12 g/mol
Names and Synonyms:
3-(5-Nitro-2-Furyl)Acrylic Acid
2-Propenoic acid, 3-(5-nitro-2-furanyl)-
2-Furanacrylic acid, 5-nitro-
3-(5-Nitro-2-furanyl)-2-propenoic acid
5-Nitro-2-furanacrylic acid
5-Nitrofurylacrylic acid
5-Nitro-2-furylacrylic acid
3-(5-Nitro-2-furyl)acrylic acid
3-(5-Nitro-2-furanyl)acrylic acid
β-(5-Nitro-2-furyl)acrylic acid
NSC 6460
3-(5-Nitrofuran-2-yl)-2-propenoic acid
Identifiers:
SMILES:
O=C(O)C=Cc1ccc([N+](=O)[O-])o1
InChI:
InChI=1S/C7H5NO5/c9-7(10)4-2-5-1-3-6(13-5)8(11)12/h1-4H,(H,9,10)
Key Properties
Melting Point
235-236 °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 | 183.12 g/mol | CAS Common Chemistry |
| 183.11899999999997 g/mol | RDKit | |
| 183.01677226 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1OC(=CC1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO5/c9-7(10)4-2-5-1-3-6(13-5)8(11)12/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LWOWNIPZHGWKNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235-236 °C | CAS Common Chemistry |
| Name | 3-(5-Nitro-2-furyl)acrylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.58 Ų | RDKit |
| LogP | 1.2855999999999999 | RDKit |
| Molar Refractivity | 42.03220000000001 | RDKit |
