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(2-Chloroethoxy)Benzene
CAS: 622-86-6 | C8H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-86-6
Molecular Formula:
C8H9ClO
Molecular Mass:
156.61 g/mol
Names and Synonyms:
(2-Chloroethoxy)Benzene
Benzene, (2-chloroethoxy)-
Phenetole, β-chloro-
(2-Chloroethoxy)benzene
2-Phenoxyethyl chloride
β-Chlorophenetole
1-Phenoxy-2-chloroethane
2-Chloroethyl phenyl ether
1-Chloro-2-phenoxyethane
NSC 1073
Identifiers:
SMILES:
ClCCOc1ccccc1
InChI:
InChI=1S/C8H9ClO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
Key Properties
Boiling Point
218.5 °C
CAS Common Chemistry
Melting Point
28 °C
CAS Common Chemistry
Density
1.13 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 | 156.61 g/mol | CAS Common Chemistry |
| 156.612 g/mol | RDKit | |
| 156.034192588 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.132 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 218.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCOC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VQUYNUJARXBNPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28 °C | CAS Common Chemistry |
| Name | (2-Chloroethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.3042 | RDKit |
| Molar Refractivity | 42.657000000000025 | RDKit |
