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1-Chloro-2-Ethoxybenzene
CAS: 614-72-2 | C8H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-72-2
Molecular Formula:
C8H9ClO
Molecular Mass:
156.61 g/mol
Names and Synonyms:
1-Chloro-2-Ethoxybenzene
Benzene, 1-chloro-2-ethoxy-
Phenetole, o-chloro-
1-Chloro-2-ethoxybenzene
2-Chlorophenol ethyl ether
o-Chlorophenyl ethyl ether
o-Chlorophenetole
NSC 6160
2-Chlorophenetole
Identifiers:
SMILES:
CCOc1ccccc1Cl
InChI:
InChI=1S/C8H9ClO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2H2,1H3
Key Properties
Boiling Point
210 °C
CAS Common Chemistry
Melting Point
190-191.5 °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 |
| 156.61199999999997 g/mol | RDKit | |
| 156.034192588 g/mol | RDKit | |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRYSAAMKXPLGAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-191.5 °C | CAS Common Chemistry |
| Name | 1-Chloro-2-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 | 2.7387000000000015 | RDKit |
| Molar Refractivity | 42.62100000000002 | RDKit |
