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4-Chlorophenyl Phenyl Ether
CAS: 7005-72-3 | C12H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7005-72-3
Molecular Formula:
C12H9ClO
Molecular Mass:
204.66 g/mol
Names and Synonyms:
4-Chlorophenyl Phenyl Ether
Benzene, 1-chloro-4-phenoxy-
Ether, p-chlorophenyl phenyl
1-Chloro-4-phenoxybenzene
p-Chlorodiphenyl oxide
p-Chlorophenyl phenyl ether
4-Chlorophenyl phenyl ether
4-Chlorodiphenyl ether
NSC 61839
PCDE 3
p-Phenoxychlorobenzene
CDE 3
Identifiers:
SMILES:
Clc1ccc(Oc2ccccc2)cc1
InChI:
InChI=1S/C12H9ClO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H
Key Properties
Boiling Point
5-284 °C
CAS Common Chemistry
Melting Point
-8 °C
CAS Common Chemistry
Density
1.20 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 | 204.66 g/mol | CAS Common Chemistry |
| 204.656 g/mol | RDKit | |
| 204.034192588 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2026 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 5-284 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(OC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9ClO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=PGPNJCAMHOJTEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -8 °C | CAS Common Chemistry |
| Name | 4-Chlorophenyl phenyl ether | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 4.1323000000000025 | RDKit |
| Molar Refractivity | 57.96800000000003 | RDKit |
