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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
Names and Synonyms:
1-Chloro-4-Ethoxybenzene
Benzene, 1-chloro-4-ethoxy-
Phenetole, p-chloro-
1-Chloro-4-ethoxybenzene
p-Chlorophenetole
4-Chlorophenol ethyl ether
p-Chlorophenyl ethyl ether
p-Ethoxychlorobenzene
4-Chlorophenetole
4-Chloroethoxybenzene
4-Ethoxychlorobenzene
NSC 6161
Identifiers:
SMILES:
CCOc1ccc(Cl)cc1
InChI:
InChI=1S/C8H9ClO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
Key Properties
Boiling Point
213 °C
CAS Common Chemistry
Melting Point
21 °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 | 156.61 g/mol | CAS Common Chemistry |
| 156.612 g/mol | RDKit | |
| 156.034192588 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 42.62100000000002 | RDKit |
