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2-Nitrodiphenyl Ether
CAS: 2216-12-8 | C12H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2216-12-8
Molecular Formula:
C12H9NO3
Molecular Mass:
215.21 g/mol
Names and Synonyms:
2-Nitrodiphenyl Ether
Benzene, 1-nitro-2-phenoxy-
Ether, o-nitrophenyl phenyl
1-Nitro-2-phenoxybenzene
Phenyl o-nitrophenyl ether
2-Nitrodiphenyl ether
o-Nitrophenyl phenyl ether
2-Nitrophenyl phenyl ether
2-Phenoxynitrobenzene
o-Nitrodiphenyl ether
NSC 5419
NSC 642583
2-Phenoxy-1-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1Oc1ccccc1
InChI:
InChI=1S/C12H9NO3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H
Key Properties
Boiling Point
195-197 °C
CAS Common Chemistry
Melting Point
<-20 °C
CAS Common Chemistry
Density
1.25 g/cm³
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 | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.2539 g/cm3 @ Temp: 21.5 °C | CAS Common Chemistry | |
| Boiling Point | 195-197 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1OC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=VNHGETRQQSYUGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-20 °C | CAS Common Chemistry |
| Name | 2-Nitrodiphenyl ether | 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 |
