Back to Search
Molecule
2,4′-Dichloro-4-Nitrodiphenyl Ether
CAS: 22544-07-6 · C12H7Cl2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22544-07-6
- Molecular Formula
- C12H7Cl2NO3
- Molecular Mass
- 284.10 g/mol
Identifiers
CAS Registry Number
22544-07-6
SMILES
O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChI Key
RTCVXHVOOYCYNA-UHFFFAOYSA-N
InChI
InChI=1S/C12H7Cl2NO3/c13-8-1-4-10(5-2-8)18-12-6-3-9(15(16)17)7-11(12)14/h1-7H
Names and Synonyms
- 2,4′-Dichloro-4-Nitrodiphenyl Ether Systematic Name
- Benzene, 2-chloro-1-(4-chlorophenoxy)-4-nitro- Synonym
- Ether, 2-chloro-4-nitrophenyl p-chlorophenyl Synonym
- 2-Chloro-1-(4-chlorophenoxy)-4-nitrobenzene Synonym
- 2,4′-Dichloro-4-nitrodiphenyl ether Synonym
- 2-Chloro-4-nitrophenyl p-chlorophenyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.10 g/mol | CAS Common Chemistry |
| 284.098 g/mol | RDKit | |
| 284.092 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H7Cl2NO3/c13-8-1-4-10(5-2-8)18-12-6-3-9(15(16)17)7-11(12)14/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=RTCVXHVOOYCYNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-110 °C | CAS Common Chemistry |
| Name | 2,4′-Dichloro-4-nitrodiphenyl ether | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 4.693900000000002 | RDKit |
| 4.6939 | RDKit | |
| Molar Refractivity | 69.63240000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 282.980298444 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 284.10 g/mol. Edit any field — others recompute live.
