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4′-Nitro[1,1′-Biphenyl]-4-Ol
CAS: 3916-44-7 | C12H9NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3916-44-7
Molecular Formula:
C12H9NO3
Molecular Mass:
215.21 g/mol
Names and Synonyms:
4′-Nitro[1,1′-Biphenyl]-4-Ol
[1,1′-Biphenyl]-4-ol, 4′-nitro-
4-Biphenylol, 4′-nitro-
Phenol, p-(p-nitrophenyl)-
4′-Nitro[1,1′-biphenyl]-4-ol
4-Hydroxy-4′-nitrobiphenyl
4′-Hydroxy-4-nitrobiphenyl
4′-Nitro-4-biphenylol
NSC 95704
4′-Nitro-1,1′-biphenyl-4-ol
4-(4-Nitrophenyl)phenol
4-Nitro-4′-hydroxybiphenyl
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1
InChI:
InChI=1S/C12H9NO3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15)16/h1-8,14H
Key Properties
Melting Point
107 °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)C1=CC=C(C=C1)C=2C=CC(O)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15)16/h1-8,14H | CAS Common Chemistry |
| InChI Key | InChIKey=ZNDJDQOECGBUNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | 4′-Nitro[1,1′-biphenyl]-4-ol | 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 | 2.9674000000000005 | RDKit |
| Molar Refractivity | 60.19720000000003 | RDKit |
