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Molecule
3-(4-Nitrophenyl)-2-Propen-1-Ol
CAS: 1504-63-8 · C9H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1504-63-8
- Molecular Formula
- C9H9NO3
- Molecular Mass
- 179.17 g/mol
Identifiers
CAS Registry Number
1504-63-8
SMILES
O=[N+]([O-])c1ccc(C=CCO)cc1
InChI Key
LGXXEDSIJZHDBN-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6,11H,7H2
Names and Synonyms
- 3-(4-Nitrophenyl)-2-Propen-1-Ol Systematic Name
- 2-Propen-1-ol, 3-(4-nitrophenyl)- Synonym
- 2-Propen-1-ol, 3-(p-nitrophenyl)- Synonym
- 3-(4-Nitrophenyl)-2-propen-1-ol Synonym
- 4-Nitrocinnamyl alcohol Synonym
- 3-(4-Nitrophenyl)-2-propenol Synonym
- p-Nitrocinnamyl alcohol Synonym
- 3-(4-Nitrophenyl)prop-2-en-1-ol Synonym
- 1-Hydroxy-3-(4-nitrophenyl)-2-propene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.17 g/mol | CAS Common Chemistry |
| 179.17499999999998 g/mol | RDKit | |
| 179.175 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 |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 1.6003 | RDKit |
| Molar Refractivity | 49.21620000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 179.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
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.
External Resources
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MW = 179.17 g/mol. Edit any field — others recompute live.
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