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4-Cyano-2-Nitrophenol
CAS: 3272-08-0 | C7H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3272-08-0
Molecular Formula:
C7H4N2O3
Molecular Mass:
164.12 g/mol
Names and Synonyms:
4-Cyano-2-Nitrophenol
Benzonitrile, 4-hydroxy-3-nitro-
4-Hydroxy-3-nitrobenzonitrile
3-Nitro-4-hydroxybenzonitrile
5-Nitro-4-hydroxybenzonitrile
4-Cyano-2-nitrophenol
2-Nitro-4-cyanophenol
Identifiers:
SMILES:
N#Cc1ccc(O)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H4N2O3/c8-4-5-1-2-7(10)6(3-5)9(11)12/h1-3,10H
Key Properties
Melting Point
144 °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 | 164.12 g/mol | CAS Common Chemistry |
| 164.11999999999998 g/mol | RDKit | |
| 164.022191988 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O3/c8-4-5-1-2-7(10)6(3-5)9(11)12/h1-3,10H | CAS Common Chemistry |
| InChI Key | InChIKey=INBLGVOPOSGVTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | 4-Cyano-2-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.16 Ų | RDKit |
| LogP | 1.17208 | RDKit |
| Molar Refractivity | 39.47620000000001 | RDKit |
