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3,4′-Dichlorodiphenyl Ether
CAS: 6842-62-2 | C12H8Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6842-62-2
Molecular Formula:
C12H8Cl2O
Molecular Mass:
239.10 g/mol
Names and Synonyms:
3,4′-Dichlorodiphenyl Ether
Benzene, 1-chloro-3-(4-chlorophenoxy)-
Ether, m-chlorophenyl p-chlorophenyl
1-Chloro-3-(4-chlorophenoxy)benzene
3,4′-Dichlorodiphenyl ether
PCDE 13
Identifiers:
SMILES:
Clc1ccc(Oc2cccc(Cl)c2)cc1
InChI:
InChI=1S/C12H8Cl2O/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H
Key Properties
Boiling Point
113 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
-10 °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 | 239.10 g/mol | CAS Common Chemistry |
| 239.101 g/mol | RDKit | |
| 237.995220236 g/mol | RDKit | |
| Boiling Point | 113 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(OC=2C=CC=C(Cl)C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8Cl2O/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=HPRGYUWRGCTBAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -10 °C | CAS Common Chemistry |
| Name | 3,4′-Dichlorodiphenyl ether | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.785700000000003 | RDKit |
| Molar Refractivity | 62.97800000000003 | RDKit |
