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Molecule
3,4′-Dichlorodiphenyl Ether
CAS: 6842-62-2 · C12H8Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6842-62-2
- Molecular Formula
- C12H8Cl2O
- Molecular Mass
- 239.10 g/mol
Identifiers
CAS Registry Number
6842-62-2
SMILES
Clc1ccc(Oc2cccc(Cl)c2)cc1
InChI Key
HPRGYUWRGCTBAV-UHFFFAOYSA-N
InChI
InChI=1S/C12H8Cl2O/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H
Names and Synonyms
- 3,4′-Dichlorodiphenyl Ether Systematic Name
- Benzene, 1-chloro-3-(4-chlorophenoxy)- Synonym
- Ether, m-chlorophenyl p-chlorophenyl Synonym
- 1-Chloro-3-(4-chlorophenoxy)benzene Synonym
- 3,4′-Dichlorodiphenyl ether Synonym
- PCDE 13 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.10 g/mol | CAS Common Chemistry |
| 239.101 g/mol | RDKit | |
| 239.095 g/mol | chempirical lib | |
| 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 |
| 4.7857 | RDKit | |
| Molar Refractivity | 62.97800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 237.995220236 g/mol | RDKit |
| Boiling Point | 113 °C @ 0.5 Torr | CAS Common Chemistry |
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
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MW = 239.10 g/mol. Edit any field — others recompute live.
