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Molecule
1-Chloro-4-Ethoxybenzene
CAS: 622-61-7 · C8H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 622-61-7
- Molecular Formula
- C8H9ClO
- Molecular Mass
- 156.61 g/mol
Identifiers
CAS Registry Number
622-61-7
SMILES
CCOc1ccc(Cl)cc1
InChI Key
IXLSVQMYQRAMEW-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
Names and Synonyms
- 1-Chloro-4-Ethoxybenzene Synonym
- Benzene, 1-chloro-4-ethoxy- Synonym
- Phenetole, p-chloro- Synonym
- 1-Chloro-4-ethoxybenzene Synonym
- p-Chlorophenetole Synonym
- 4-Chlorophenol ethyl ether Synonym
- p-Chlorophenyl ethyl ether Synonym
- p-Ethoxychlorobenzene Synonym
- 4-Chlorophenetole Synonym
- 4-Chloroethoxybenzene Synonym
- 4-Ethoxychlorobenzene Synonym
- NSC 6161 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.61 g/mol | CAS Common Chemistry |
| 156.612 g/mol | RDKit | |
| 156.609 g/mol | chempirical lib | |
| Boiling Point | 213 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(OCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IXLSVQMYQRAMEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21 °C | CAS Common Chemistry |
| Name | 1-Chloro-4-ethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.7387000000000006 | RDKit |
| 2.7387 | RDKit | |
| Molar Refractivity | 42.62100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 156.034192588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 156.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClO.
