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Molecule
4-Chlorophenyl Phenyl Ether
CAS: 7005-72-3 · C12H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7005-72-3
- Molecular Formula
- C12H9ClO
- Molecular Mass
- 204.66 g/mol
Identifiers
CAS Registry Number
7005-72-3
SMILES
Clc1ccc(Oc2ccccc2)cc1
InChI Key
PGPNJCAMHOJTEF-UHFFFAOYSA-N
InChI
InChI=1S/C12H9ClO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H
Names and Synonyms
- 4-Chlorophenyl Phenyl Ether Systematic Name
- Benzene, 1-chloro-4-phenoxy- Synonym
- Ether, p-chlorophenyl phenyl Synonym
- 1-Chloro-4-phenoxybenzene Synonym
- p-Chlorodiphenyl oxide Synonym
- p-Chlorophenyl phenyl ether Synonym
- 4-Chlorophenyl phenyl ether Synonym
- 4-Chlorodiphenyl ether Synonym
- NSC 61839 Synonym
- PCDE 3 Synonym
- p-Phenoxychlorobenzene Synonym
- CDE 3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.66 g/mol | CAS Common Chemistry |
| 204.656 g/mol | RDKit | |
| 204.653 g/mol | chempirical lib | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2026 g/cm3 @ 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 |
| 4.1323 | RDKit | |
| Molar Refractivity | 57.96800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 204.034192588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 204.66 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9ClO.
