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1-Nitro-4-Phenoxybenzene
CAS: 620-88-2 | C12H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
620-88-2
Molecular Formula:
C12H9NO3
Molecular Mass:
215.21 g/mol
Names and Synonyms:
1-Nitro-4-Phenoxybenzene
Benzene, 1-nitro-4-phenoxy-
Ether, p-nitrophenyl phenyl
1-Nitro-4-phenoxybenzene
p-Nitrodiphenyl ether
p-Nitrophenyl phenyl ether
4-Nitrodiphenyl ether
4-Nitrophenyl phenyl ether
4-Phenoxynitrobenzene
RH 0211
NSC 5420
NSC 57080
4-Phenoxy-1-nitrobenzene
1-Phenoxy-4-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Oc2ccccc2)cc1
InChI:
InChI=1S/C12H9NO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H
Key Properties
Boiling Point
320 °C
CAS Common Chemistry
Melting Point
61 °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 |
| 215.20800000000003 g/mol | RDKit | |
| 215.058243148 g/mol | RDKit | |
| Boiling Point | 320 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(OC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=JDTMUJBWSGNMGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 1-Nitro-4-phenoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| LogP | 3.387100000000001 | RDKit |
| Molar Refractivity | 59.61240000000003 | RDKit |
