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4-Phenyl-2-Nitrophenol
CAS: 885-82-5 | C12H9NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
885-82-5
Molecular Formula:
C12H9NO3
Molecular Mass:
215.21 g/mol
Names and Synonyms:
4-Phenyl-2-Nitrophenol
[1,1′-Biphenyl]-4-ol, 3-nitro-
4-Biphenylol, 3-nitro-
Phenol, 2-nitro-4-phenyl-
3-Nitro[1,1′-biphenyl]-4-ol
2-Nitro-p-phenylphenol
2-Nitro-4-phenylphenol
3-Nitro-4-biphenylol
4-Hydroxy-3-nitrobiphenyl
4-Phenyl-2-nitrophenol
3-Nitro-4-hydroxybiphenyl
NSC 95810
Identifiers:
SMILES:
O=[N+]([O-])c1cc(-c2ccccc2)ccc1O
InChI:
InChI=1S/C12H9NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H
Key Properties
Melting Point
66 °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 | 215.21 g/mol | CAS Common Chemistry |
| 215.208 g/mol | RDKit | |
| 215.058243148 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C=CC1O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H | CAS Common Chemistry |
| InChI Key | InChIKey=JDDNJJBXFOLPKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66 °C | CAS Common Chemistry |
| Name | 4-Phenyl-2-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| LogP | 2.967400000000001 | RDKit |
| Molar Refractivity | 60.19720000000003 | RDKit |
