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3-(4-Nitrophenyl)-2-Propen-1-Ol
CAS: 1504-63-8 | C9H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1504-63-8
Molecular Formula:
C9H9NO3
Molecular Mass:
179.17 g/mol
Names and Synonyms:
3-(4-Nitrophenyl)-2-Propen-1-Ol
2-Propen-1-ol, 3-(4-nitrophenyl)-
2-Propen-1-ol, 3-(p-nitrophenyl)-
3-(4-Nitrophenyl)-2-propen-1-ol
4-Nitrocinnamyl alcohol
3-(4-Nitrophenyl)-2-propenol
p-Nitrocinnamyl alcohol
3-(4-Nitrophenyl)prop-2-en-1-ol
1-Hydroxy-3-(4-nitrophenyl)-2-propene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(C=CCO)cc1
InChI:
InChI=1S/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6,11H,7H2
Key Properties
Melting Point
127.5-128 °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 |
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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 | 179.17 g/mol | CAS Common Chemistry |
| 179.17499999999998 g/mol | RDKit | |
| 179.058243148 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)C=CCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6,11H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LGXXEDSIJZHDBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127.5-128 °C | CAS Common Chemistry |
| Name | 3-(4-Nitrophenyl)-2-propen-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| LogP | 1.6003 | RDKit |
| Molar Refractivity | 49.21620000000002 | RDKit |
